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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:25:52 UTC

Update Date

2023-02-21 17:24:19 UTC

HMDB ID

HMDB0034556

Secondary Accession Numbers

HMDB34556

Metabolite Identification

Common Name

3-Acetoxy-3-methyl-1-phenylbutane

Description

3-Acetoxy-3-methyl-1-phenylbutane, also known as 2-methyl-4-phenyl-2-butyl acetate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 3-Acetoxy-3-methyl-1-phenylbutane is a sweet, balsam, and deep tasting compound. Based on a literature review very few articles have been published on 3-Acetoxy-3-methyl-1-phenylbutane.

Structure

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

HMDB0034556
     RDKit          3D
3-Acetoxy-3-methyl-1-phenylbutane
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.4914    1.2567    1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789    0.2901    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -0.6792    0.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280    0.4305    0.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -0.4026   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -1.8349    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -0.3732   -1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661    0.1159    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -0.6849   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -0.0973   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522   -0.5058    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965    0.0470    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639    1.0399    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    1.4707   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    0.8894   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    0.7880    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    1.6766    2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    2.0898    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -2.4304   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983   -1.9680    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -2.2730    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -0.0299   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    0.4052   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -1.3585   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    0.0476    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    1.1813   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -1.7287   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   -0.7713   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -1.2715    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902   -0.2796    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249    1.4893    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    2.2360   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    1.2346   -1.9593 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  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END


  Mrv0541 05061307542D          

 15 15  0  0  0  0            999 V2000
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034556

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC(C)(C)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3

> <INCHI_KEY>
ZXFNOEJFYLQUSB-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.788196326051512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-phenylbutan-2-yl acetate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.0774030220000004

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.010154457830088

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.4384

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-phenylbutan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0034556
     RDKit          3D
3-Acetoxy-3-methyl-1-phenylbutane
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.4914    1.2567    1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789    0.2901    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -0.6792    0.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280    0.4305    0.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -0.4026   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -1.8349    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -0.3732   -1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661    0.1159    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -0.6849   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -0.0973   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522   -0.5058    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965    0.0470    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639    1.0399    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    1.4707   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    0.8894   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    0.7880    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    1.6766    2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    2.0898    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -2.4304   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983   -1.9680    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -2.2730    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -0.0299   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    0.4052   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -1.3585   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    0.0476    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    1.1813   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -1.7287   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   -0.7713   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -1.2715    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902   -0.2796    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249    1.4893    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    2.2360   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    1.2346   -1.9593 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  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  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      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.540   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   13                                                            
CONECT    3   13                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9   10   12                                                       
CONECT   10    9   13                                                       
CONECT   11    1   14   15                                                  
CONECT   12    7    8    9                                                  
CONECT   13    2    3   10   15                                             
CONECT   14   11                                                            
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0034556
HETATM    1  C1  UNL     1       4.491   1.257   1.618  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.679   0.290   0.797  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.229  -0.679   0.213  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.328   0.430   0.658  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.477  -0.403  -0.076  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.497  -1.835   0.418  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.853  -0.373  -1.536  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.066   0.116   0.144  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.969  -0.685  -0.589  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.290  -0.097  -0.306  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.052  -0.506   0.755  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.297   0.047   1.022  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.764   1.040   0.179  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.024   1.471  -0.893  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.780   0.889  -1.125  1.00  0.00           C  
HETATM   16  H1  UNL     1       5.384   0.788   2.032  1.00  0.00           H  
HETATM   17  H2  UNL     1       3.812   1.677   2.385  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.767   2.090   0.936  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.916  -2.430  -0.337  1.00  0.00           H  
HETATM   20  H5  UNL     1       0.998  -1.968   1.380  1.00  0.00           H  
HETATM   21  H6  UNL     1       2.528  -2.273   0.382  1.00  0.00           H  
HETATM   22  H7  UNL     1       2.905  -0.030  -1.601  1.00  0.00           H  
HETATM   23  H8  UNL     1       1.249   0.405  -2.067  1.00  0.00           H  
HETATM   24  H9  UNL     1       1.801  -1.359  -2.025  1.00  0.00           H  
HETATM   25  H10 UNL     1      -0.124   0.048   1.234  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.005   1.181  -0.131  1.00  0.00           H  
HETATM   27  H12 UNL     1      -0.992  -1.729  -0.163  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.804  -0.771  -1.658  1.00  0.00           H  
HETATM   29  H14 UNL     1      -2.689  -1.271   1.403  1.00  0.00           H  
HETATM   30  H15 UNL     1      -4.890  -0.280   1.859  1.00  0.00           H  
HETATM   31  H16 UNL     1      -5.725   1.489   0.358  1.00  0.00           H  
HETATM   32  H17 UNL     1      -4.368   2.236  -1.555  1.00  0.00           H  
HETATM   33  H18 UNL     1      -2.219   1.235  -1.959  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    7    8
CONECT    6   19   20   21
CONECT    7   22   23   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   11   15
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   14   31
CONECT   14   15   15   32
CONECT   15   33
END

HMDB0034556
     RDKit          3D
3-Acetoxy-3-methyl-1-phenylbutane
 33 33  0  0  0  0  0  0  0  0999 V2000
    4.4914    1.2567    1.6177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6789    0.2901    0.7967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2291   -0.6792    0.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3280    0.4305    0.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -0.4026   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -1.8349    0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8530   -0.3732   -1.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0661    0.1159    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -0.6849   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -0.0973   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0522   -0.5058    0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2965    0.0470    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7639    1.0399    0.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0238    1.4707   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7798    0.8894   -1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844    0.7880    2.0318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8122    1.6766    2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7670    2.0898    0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157   -2.4304   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983   -1.9680    1.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5276   -2.2730    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9053   -0.0299   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    0.4052   -2.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8010   -1.3585   -2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1240    0.0476    1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    1.1813   -0.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9918   -1.7287   -0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   -0.7713   -1.6585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -1.2715    1.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902   -0.2796    1.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7249    1.4893    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3677    2.2360   -1.5547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    1.2346   -1.9593 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  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-4-phenyl-2-butyl acetate	MeSH
1,1-Dimethyl-3-phenylpropan-1-yl acetate	HMDB
1,1-Dimethyl-3-phenylpropyl acetate	HMDB
2-Butanol, 2-methyl-4-phenyl-, acetate	HMDB
2-Methyl-4-phenyl-2-butanyl acetate	HMDB
Acetic acid, (1,1-dimethyl-3-phenylpropyl) ester	HMDB
alpha,alpha-Dimethylbenzenepropanol acetate	HMDB
alpha,alpha-Dimethylbenzenepropyl acetate	HMDB
Benzenepropanol, alpha,alpha-dimethyl-, 1-acetate	HMDB
Benzenepropanol, alpha,alpha-dimethyl-, acetate	HMDB
Centifolia	HMDB
Dimethyl phenethyl carbinyl acetate	HMDB
Dimethylphenethylcarbinyl acetate	HMDB
Dimethylphenylethylcarbinyl acetate	HMDB
Dmpec acetate	HMDB
FEMA 2735	HMDB
Phenyl-tert-amyl acetate	HMDB
Phenylethyl dimethyl carbinyl acetate	HMDB
2-Methyl-4-phenylbutan-2-yl acetic acid	Generator

Chemical Formula

C₁₃H₁₈O₂

Average Molecular Weight

206.2808

Monoisotopic Molecular Weight

206.13067982

IUPAC Name

2-methyl-4-phenylbutan-2-yl acetate

Traditional Name

2-methyl-4-phenylbutan-2-yl acetate

CAS Registry Number

103-07-1

SMILES

CC(=O)OC(C)(C)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3

InChI Key

ZXFNOEJFYLQUSB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Sweet

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0034556)
Cell membrane (HMDB: HMDB0034556)

Source

Exogenous

Food

Food (HMDB: HMDB0034556)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0034556)

Biological role

Nutrient (HMDB: HMDB0034556)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	243.00 to 244.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	17.74 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.611 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.013 g/L	ALOGPS
logP	3.81	ALOGPS
logP	3.08	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	60.44 m³·mol⁻¹	ChemAxon
Polarizability	23.79 Å³	ChemAxon
Number of Rings	1	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]+	147.332	31661259
DarkChem	[M-H]-	143.261	31661259
DeepCCS	[M+H]+	144.065	30932474
DeepCCS	[M-H]-	141.676	30932474
DeepCCS	[M-2H]-	176.597	30932474
DeepCCS	[M+Na]+	151.197	30932474
AllCCS	[M+H]+	146.8	32859911
AllCCS	[M+H-H2O]+	142.8	32859911
AllCCS	[M+NH4]+	150.5	32859911
AllCCS	[M+Na]+	151.6	32859911
AllCCS	[M-H]-	151.6	32859911
AllCCS	[M+Na-2H]-	152.3	32859911
AllCCS	[M+HCOO]-	153.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Acetoxy-3-methyl-1-phenylbutane	CC(=O)OC(C)(C)CCC1=CC=CC=C1	2011.8	Standard polar	33892256
3-Acetoxy-3-methyl-1-phenylbutane	CC(=O)OC(C)(C)CCC1=CC=CC=C1	1385.9	Standard non polar	33892256
3-Acetoxy-3-methyl-1-phenylbutane	CC(=O)OC(C)(C)CCC1=CC=CC=C1	1421.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane EI-B (Non-derivatized)	splash10-000x-9600000000-3b359589af1982a1b9a8	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane EI-B (Non-derivatized)	splash10-000x-9600000000-3b359589af1982a1b9a8	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-c06e5b2912669be5d7f6	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 10V, Positive-QTOF	splash10-0a4j-3960000000-55e0457946353a942714	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 20V, Positive-QTOF	splash10-0002-5900000000-376f7ba98cd9cb74bc84	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 40V, Positive-QTOF	splash10-0006-9300000000-7639267787f62d7cc317	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 10V, Negative-QTOF	splash10-0a4i-3980000000-62811dbae5835343bf1f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 20V, Negative-QTOF	splash10-0bt9-7920000000-28d75a5f34f5b8e9b948	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 40V, Negative-QTOF	splash10-0a4j-9600000000-35c95fab194dcb1c7df0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 10V, Negative-QTOF	splash10-0002-0900000000-0871bcd8fde1a2598148	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 20V, Negative-QTOF	splash10-0a4i-9500000000-953968108a43719be296	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 40V, Negative-QTOF	splash10-0a4s-9400000000-f4b89447893883f342a5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 10V, Positive-QTOF	splash10-0006-9400000000-11a143327461c0251653	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 20V, Positive-QTOF	splash10-00kf-9400000000-9953168b74f3665c1ed7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Acetoxy-3-methyl-1-phenylbutane 40V, Positive-QTOF	splash10-054o-9800000000-e08da1e526f27109dcff	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB013068

KNApSAcK ID

Not Available

Chemspider ID

7351

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7633

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1024591

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 3-Acetoxy-3-methyl-1-phenylbutane (HMDB0034556)

MOL for HMDB0034556 (3-Acetoxy-3-methyl-1-phenylbutane)

3D MOL for HMDB0034556 (3-Acetoxy-3-methyl-1-phenylbutane)

3D SDF for HMDB0034556 (3-Acetoxy-3-methyl-1-phenylbutane)

3D-SDF for HMDB0034556 (3-Acetoxy-3-methyl-1-phenylbutane)

PDB for HMDB0034556 (3-Acetoxy-3-methyl-1-phenylbutane)

3D PDB for HMDB0034556 (3-Acetoxy-3-methyl-1-phenylbutane)

SMILES for HMDB0034556 (3-Acetoxy-3-methyl-1-phenylbutane)

INCHI for HMDB0034556 (3-Acetoxy-3-methyl-1-phenylbutane)

Structure for HMDB0034556 (3-Acetoxy-3-methyl-1-phenylbutane)

3D Structure for HMDB0034556 (3-Acetoxy-3-methyl-1-phenylbutane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra