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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:03 UTC

Update Date

2022-03-07 02:53:09 UTC

HMDB ID

HMDB0031867

Secondary Accession Numbers

HMDB31867

Metabolite Identification

Common Name

4-Acetyl-6-tert-butyl-1,1-dimethylindane

Description

4-Acetyl-6-tert-butyl-1,1-dimethylindane belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring. 4-Acetyl-6-tert-butyl-1,1-dimethylindane is an ambergris, animal, and cedar tasting compound. Based on a literature review very few articles have been published on 4-Acetyl-6-tert-butyl-1,1-dimethylindane.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0031867
     RDKit          3D
4-Acetyl-6-tert-butyl-1,1-dimethylindane
 42 43  0  0  0  0  0  0  0  0999 V2000
    0.4788    4.0002    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503    3.0916   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    3.5689   -1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    1.6901   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    1.2624   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.0572    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -0.4968    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -1.9504    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -0.4795   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981    0.3400    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -0.9229    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462   -0.5191   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    0.8038   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    0.9941   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502   -0.4110   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -1.2857    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -2.6345   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -1.4569    1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    3.9065    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489    5.0382    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    3.6239    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    1.9479   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -2.1250    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062   -2.5959   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -2.2573    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    0.4040   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764   -0.3243   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -1.3605   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227   -0.1426    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372    0.3938    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085    1.3546    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -1.9527    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    1.4746   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    1.6179    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3152   -0.4248   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -0.7417   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -3.3452    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -3.0169   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   -2.5488   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -2.3537    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -1.5615    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -0.5474    2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 13  4  1  0
 16 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
M  END


  Mrv0541 05061306112D          

 18 19  0  0  0  0            999 V2000
    1.9233   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4793    1.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4243    2.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4743    2.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.5396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
 11  1  1  0  0  0  0
 12  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 14  9  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15 10  2  0  0  0  0
 15 13  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 12  1  0  0  0  0
 17  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17  8  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031867

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3

> <INCHI_KEY>
IKTHMQYJOWTSJO-UHFFFAOYSA-N

> <FORMULA>
C17H24O

> <MOLECULAR_WEIGHT>
244.3719

> <EXACT_MASS>
244.18271539

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
29.97672592666558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
4.670701362666666

> <ALOGPS_LOGS>
-5.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.178306841625492

> <JCHEM_PKA_STRONGEST_BASIC>
-7.40274405485431

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
77.03159999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0031867
     RDKit          3D
4-Acetyl-6-tert-butyl-1,1-dimethylindane
 42 43  0  0  0  0  0  0  0  0999 V2000
    0.4788    4.0002    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503    3.0916   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    3.5689   -1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    1.6901   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    1.2624   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.0572    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -0.4968    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -1.9504    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -0.4795   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981    0.3400    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -0.9229    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462   -0.5191   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    0.8038   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    0.9941   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502   -0.4110   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -1.2857    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -2.6345   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -1.4569    1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    3.9065    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489    5.0382    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    3.6239    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    1.9479   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -2.1250    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062   -2.5959   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -2.2573    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    0.4040   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764   -0.3243   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -1.3605   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227   -0.1426    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372    0.3938    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085    1.3546    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -1.9527    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    1.4746   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    1.6179    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3152   -0.4248   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -0.7417   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -3.3452    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -3.0169   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   -2.5488   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -2.3537    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -1.5615    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -0.5474    2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 13  4  1  0
 16 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       3.590  -1.007   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.925   5.153   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.361   3.049   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.821   5.716   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.792   4.859   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.752   5.496   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.924  -0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       6.258  -1.007   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   16                                                            
CONECT    3   16                                                            
CONECT    4   16                                                            
CONECT    5   17                                                            
CONECT    6   17                                                            
CONECT    7    8   13                                                       
CONECT    8    7   17                                                       
CONECT    9   12   14                                                       
CONECT   10   12   15                                                       
CONECT   11    1   14   18                                                  
CONECT   12    9   10   16                                                  
CONECT   13    7   14   15                                                  
CONECT   14    9   11   13                                                  
CONECT   15   10   13   17                                                  
CONECT   16    2    3    4   12                                             
CONECT   17    5    6    8   15                                             
CONECT   18   11                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0031867
HETATM    1  C1  UNL     1       0.479   4.000   0.568  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.550   3.092  -0.621  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.839   3.569  -1.721  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.275   1.690  -0.358  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.034   1.262  -0.192  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.345  -0.057   0.066  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.772  -0.497   0.187  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.832  -1.950   0.600  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.399  -0.480  -1.229  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.598   0.340   1.100  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.283  -0.923   0.152  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.046  -0.519  -0.011  1.00  0.00           C  
HETATM   13  C12 UNL     1       1.326   0.804  -0.272  1.00  0.00           C  
HETATM   14  C13 UNL     1       2.794   0.994  -0.478  1.00  0.00           C  
HETATM   15  C14 UNL     1       3.350  -0.411  -0.559  1.00  0.00           C  
HETATM   16  C15 UNL     1       2.316  -1.286   0.119  1.00  0.00           C  
HETATM   17  C16 UNL     1       2.236  -2.635  -0.538  1.00  0.00           C  
HETATM   18  C17 UNL     1       2.684  -1.457   1.585  1.00  0.00           C  
HETATM   19  H1  UNL     1      -0.498   3.907   1.036  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.749   5.038   0.303  1.00  0.00           H  
HETATM   21  H3  UNL     1       1.260   3.624   1.287  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.888   1.948  -0.260  1.00  0.00           H  
HETATM   23  H5  UNL     1      -2.241  -2.125   1.500  1.00  0.00           H  
HETATM   24  H6  UNL     1      -2.406  -2.596  -0.224  1.00  0.00           H  
HETATM   25  H7  UNL     1      -3.892  -2.257   0.721  1.00  0.00           H  
HETATM   26  H8  UNL     1      -2.947   0.404  -1.761  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.476  -0.324  -1.201  1.00  0.00           H  
HETATM   28  H10 UNL     1      -3.084  -1.361  -1.816  1.00  0.00           H  
HETATM   29  H11 UNL     1      -3.723  -0.143   2.104  1.00  0.00           H  
HETATM   30  H12 UNL     1      -4.637   0.394   0.653  1.00  0.00           H  
HETATM   31  H13 UNL     1      -3.208   1.355   1.146  1.00  0.00           H  
HETATM   32  H14 UNL     1      -0.534  -1.953   0.358  1.00  0.00           H  
HETATM   33  H15 UNL     1       3.000   1.475  -1.468  1.00  0.00           H  
HETATM   34  H16 UNL     1       3.235   1.618   0.296  1.00  0.00           H  
HETATM   35  H17 UNL     1       4.315  -0.425  -0.048  1.00  0.00           H  
HETATM   36  H18 UNL     1       3.480  -0.742  -1.613  1.00  0.00           H  
HETATM   37  H19 UNL     1       1.734  -3.345   0.165  1.00  0.00           H  
HETATM   38  H20 UNL     1       3.246  -3.017  -0.827  1.00  0.00           H  
HETATM   39  H21 UNL     1       1.570  -2.549  -1.419  1.00  0.00           H  
HETATM   40  H22 UNL     1       2.197  -2.354   1.977  1.00  0.00           H  
HETATM   41  H23 UNL     1       3.782  -1.562   1.683  1.00  0.00           H  
HETATM   42  H24 UNL     1       2.334  -0.547   2.125  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3    4
CONECT    4    5    5   13
CONECT    5    6   22
CONECT    6    7   11   11
CONECT    7    8    9   10
CONECT    8   23   24   25
CONECT    9   26   27   28
CONECT   10   29   30   31
CONECT   11   12   32
CONECT   12   13   13   16
CONECT   13   14
CONECT   14   15   33   34
CONECT   15   16   35   36
CONECT   16   17   18
CONECT   17   37   38   39
CONECT   18   40   41   42
END

HMDB0031867
     RDKit          3D
4-Acetyl-6-tert-butyl-1,1-dimethylindane
 42 43  0  0  0  0  0  0  0  0999 V2000
    0.4788    4.0002    0.5683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503    3.0916   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8389    3.5689   -1.7210 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748    1.6901   -0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0345    1.2624   -0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3448   -0.0572    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7717   -0.4968    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8320   -1.9504    0.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -0.4795   -1.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5981    0.3400    1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2833   -0.9229    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0462   -0.5191   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3261    0.8038   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942    0.9941   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3502   -0.4110   -0.5587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3158   -1.2857    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2362   -2.6345   -0.5376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835   -1.4569    1.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4976    3.9065    1.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489    5.0382    0.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2602    3.6239    1.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8875    1.9479   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412   -2.1250    1.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062   -2.5959   -0.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8918   -2.2573    0.7208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9465    0.4040   -1.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4764   -0.3243   -1.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0844   -1.3605   -1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7227   -0.1426    2.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6372    0.3938    0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2085    1.3546    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344   -1.9527    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0004    1.4746   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2350    1.6179    0.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3152   -0.4248   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4798   -0.7417   -1.6133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343   -3.3452    0.1646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2456   -3.0169   -0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5695   -2.5488   -1.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -2.3537    1.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823   -1.5615    1.6830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -0.5474    2.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  6 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 13  4  1  0
 16 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  5 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 15 36  1  0
 17 37  1  0
 17 38  1  0
 17 39  1  0
 18 40  1  0
 18 41  1  0
 18 42  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-[6-(1,1-Dimethylethyl)-2,3-dihydro-1,1-dimethyl-1H-inden-4-yl]ethanone, 9ci	HMDB
4-Acetyl-6-butyl-1,1-dimethylindane	HMDB
4-Acetyl-6-tert-butyl-1,1-dimethyl indan	HMDB
6-Tert-butyl-1,1-dimethyl-4-indanyl methyl ketone	HMDB
6-Tert-butyl-1,1-dimethyl-4-indanyl methyl ketone, 8ci	HMDB
6-Tert-butyl-1,1-dimethylindan-4-yl methyl ketone	HMDB
Celestolide	HMDB
Chrysolide	HMDB
Esperone	HMDB
FEMA 3653	HMDB
Indane, 4-acetyl-1,1-dimethyl-6-(1,1-dimethylethyl)	HMDB
Ketone, 6-tert-butyl-1,1-dimethyl-4-indanyl methyl	HMDB
Musk celestolide	HMDB
Acetyl tert-butyl dimethylindan	MeSH, HMDB

Chemical Formula

C₁₇H₂₄O

Average Molecular Weight

244.3719

Monoisotopic Molecular Weight

244.18271539

IUPAC Name

1-(6-tert-butyl-1,1-dimethyl-2,3-dihydro-1H-inden-4-yl)ethan-1-one

Traditional Name

1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone

CAS Registry Number

13171-00-1

SMILES

CC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C

InChI Identifier

InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3

InChI Key

IKTHMQYJOWTSJO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Substituents

Indane
Acetophenone
Aryl alkyl ketone
Aryl ketone
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	77.2 - 77.9 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.00092 g/L	ALOGPS
logP	5.53	ALOGPS
logP	4.67	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	16.18	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	77.03 m³·mol⁻¹	ChemAxon
Polarizability	29.98 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	158.702	31661259
DarkChem	[M-H]-	158.496	31661259
DeepCCS	[M+H]+	167.686	30932474
DeepCCS	[M-H]-	165.328	30932474
DeepCCS	[M-2H]-	198.214	30932474
DeepCCS	[M+Na]+	173.779	30932474
AllCCS	[M+H]+	154.7	32859911
AllCCS	[M+H-H2O]+	151.1	32859911
AllCCS	[M+NH4]+	158.0	32859911
AllCCS	[M+Na]+	158.9	32859911
AllCCS	[M-H]-	167.3	32859911
AllCCS	[M+Na-2H]-	167.5	32859911
AllCCS	[M+HCOO]-	167.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Acetyl-6-tert-butyl-1,1-dimethylindane	CC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C	2153.9	Standard polar	33892256
4-Acetyl-6-tert-butyl-1,1-dimethylindane	CC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C	1874.6	Standard non polar	33892256
4-Acetyl-6-tert-butyl-1,1-dimethylindane	CC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C	1686.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane EI-B (Non-derivatized)	splash10-0006-9380000000-3c2198909e50fd471cd4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane EI-B (Non-derivatized)	splash10-0006-9380000000-3c2198909e50fd471cd4	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-5890000000-c397f033683ac8eca4b4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004l-5590000000-5f1d82213591c3a43eed	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 20V, Positive-QTOF	splash10-004i-0930000000-11d30ceb3052e662574a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 50V, Positive-QTOF	splash10-004i-0900000000-128699e7a5cd11d63d31	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 40V, Positive-QTOF	splash10-00os-0900000000-8a968cd52d0f1284add6	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 30V, Positive-QTOF	splash10-004i-0900000000-c34af0759d403e277222	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 10V, Positive-QTOF	splash10-0002-0290000000-38c043d7d1d49a49a28a	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 20V, Positive-QTOF	splash10-004i-0930000000-47fbdf3a2fd0a87c36ea	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 10V, Positive-QTOF	splash10-0002-0090000000-676f28523d9e3ca20af1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 20V, Positive-QTOF	splash10-0002-0290000000-1dced4ffe4585064ea08	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 40V, Positive-QTOF	splash10-02dr-4980000000-8a150833170604939f20	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 10V, Negative-QTOF	splash10-0006-0090000000-140d6fa198d0660b2e0c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 20V, Negative-QTOF	splash10-0006-0090000000-6ef8a34a506d27259eda	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 40V, Negative-QTOF	splash10-0fbl-1490000000-2b68e030e06057d93f73	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 10V, Positive-QTOF	splash10-0002-0090000000-1991aa96e60e82bf63be	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 20V, Positive-QTOF	splash10-0002-0490000000-6a1cdabb9d62a34bba56	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 40V, Positive-QTOF	splash10-004i-7960000000-71000b5b8b445ab00935	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 10V, Negative-QTOF	splash10-0006-0090000000-62731d7c38803784835a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 20V, Negative-QTOF	splash10-0006-0090000000-7a87d31e87fcb845f18f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Acetyl-6-tert-butyl-1,1-dimethylindane 40V, Negative-QTOF	splash10-0f9f-1980000000-9a622a7cc05077747fa6	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB008551

KNApSAcK ID

Not Available

Chemspider ID

55495

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61585

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4-Acetyl-6-tert-butyl-1,1-dimethylindane (HMDB0031867)

MOL for HMDB0031867 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

3D MOL for HMDB0031867 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

3D SDF for HMDB0031867 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

3D-SDF for HMDB0031867 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

PDB for HMDB0031867 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

3D PDB for HMDB0031867 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

SMILES for HMDB0031867 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

INCHI for HMDB0031867 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

Structure for HMDB0031867 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

3D Structure for HMDB0031867 (4-Acetyl-6-tert-butyl-1,1-dimethylindane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra