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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:58:16 UTC

Update Date

2022-03-07 02:55:28 UTC

HMDB ID

HMDB0037712

Secondary Accession Numbers

HMDB37712

Metabolite Identification

Common Name

[2,2-Bis(2-methylpropoxy)ethyl]benzene

Description

[2,2-Bis(2-methylpropoxy)ethyl]benzene 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. [2,2-Bis(2-methylpropoxy)ethyl]benzene is a sweet, almond, and cortex tasting compound. Based on a literature review very few articles have been published on [2,2-Bis(2-methylpropoxy)ethyl]benzene.

Structure

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

HMDB0037712
     RDKit          3D
[2,2-Bis(2-methylpropoxy)ethyl]benzene
 44 44  0  0  0  0  0  0  0  0999 V2000
    4.5335    1.0053   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    0.9356   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    1.5136   -2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -0.5383   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -0.8084   -1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.3026   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.6944   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634    1.2787   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    2.4336    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355    2.9688    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686    2.3507    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687    1.2068    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183    0.6938   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.2643   -0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -1.2383    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -2.2824    1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -3.6734    1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -2.1374    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210    1.9309   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    0.8710    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    0.1414   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5054   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    0.8637   -2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    2.5607   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    1.4628   -2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231   -0.9612   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -0.9640   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    0.2677    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836    0.1790   -2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548    1.5253   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    2.9313    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    3.8722    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948    2.7600    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    0.6878    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -0.1995   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -0.2379    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881   -1.3195    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -2.2703    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -3.7030    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -3.9630    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -4.3777    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515   -1.2850    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267   -3.0508    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -2.0633    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
M  END


  Mrv0541 05061309582D          

 18 18  0  0  0  0            999 V2000
    3.5724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 13 11  1  0  0  0  0
 14  3  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037712

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)COC(CC1=CC=CC=C1)OCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O2/c1-13(2)11-17-16(18-12-14(3)4)10-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3

> <INCHI_KEY>
IORFKGJOBOCHPX-UHFFFAOYSA-N

> <FORMULA>
C16H26O2

> <MOLECULAR_WEIGHT>
250.3764

> <EXACT_MASS>
250.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.38711364684343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2,2-bis(2-methylpropoxy)ethyl]benzene

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
4.676491205333333

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0201024489048445

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
75.76000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2,2-bis(2-methylpropoxy)ethyl]benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037712
     RDKit          3D
[2,2-Bis(2-methylpropoxy)ethyl]benzene
 44 44  0  0  0  0  0  0  0  0999 V2000
    4.5335    1.0053   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    0.9356   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    1.5136   -2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -0.5383   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -0.8084   -1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.3026   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.6944   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634    1.2787   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    2.4336    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355    2.9688    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686    2.3507    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687    1.2068    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183    0.6938   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.2643   -0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -1.2383    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -2.2824    1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -3.6734    1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -2.1374    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210    1.9309   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    0.8710    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    0.1414   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5054   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    0.8637   -2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    2.5607   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    1.4628   -2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231   -0.9612   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -0.9640   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    0.2677    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836    0.1790   -2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548    1.5253   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    2.9313    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    3.8722    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948    2.7600    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    0.6878    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -0.1995   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -0.2379    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881   -1.3195    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -2.2703    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -3.7030    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -3.9630    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -4.3777    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515   -1.2850    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267   -3.0508    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -2.0633    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  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       6.668   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.337   7.700   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.337  13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337  12.320   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336  11.550   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002   9.240   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      10.669   9.240   0.000  0.00  0.00           O+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   14                                                            
CONECT    4   14                                                            
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   15                                                       
CONECT    9    7   15                                                       
CONECT   10   15   16                                                       
CONECT   11   13   17                                                       
CONECT   12   14   18                                                       
CONECT   13    1    2   11                                                  
CONECT   14    3    4   12                                                  
CONECT   15    8    9   10                                                  
CONECT   16   10   17   18                                                  
CONECT   17   11   16                                                       
CONECT   18   12   16                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

COMPND    HMDB0037712
HETATM    1  C1  UNL     1       4.534   1.005  -0.453  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.077   0.936  -0.928  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.099   1.514  -2.343  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.739  -0.538  -1.004  1.00  0.00           C  
HETATM    5  O1  UNL     1       1.460  -0.808  -1.415  1.00  0.00           O  
HETATM    6  C5  UNL     1       0.459  -0.303  -0.629  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.361   0.694  -1.421  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.463   1.279  -0.624  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.301   2.434   0.128  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.335   2.969   0.866  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.569   2.351   0.863  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.769   1.207   0.132  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.718   0.694  -0.595  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.363  -1.264  -0.077  1.00  0.00           O  
HETATM   15  C13 UNL     1      -0.407  -1.238   1.296  1.00  0.00           C  
HETATM   16  C14 UNL     1      -1.296  -2.282   1.889  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.810  -3.673   1.485  1.00  0.00           C  
HETATM   18  C16 UNL     1      -2.738  -2.137   1.452  1.00  0.00           C  
HETATM   19  H1  UNL     1       5.021   1.931  -0.757  1.00  0.00           H  
HETATM   20  H2  UNL     1       4.608   0.871   0.634  1.00  0.00           H  
HETATM   21  H3  UNL     1       5.069   0.141  -0.920  1.00  0.00           H  
HETATM   22  H4  UNL     1       2.425   1.505  -0.254  1.00  0.00           H  
HETATM   23  H5  UNL     1       2.442   0.864  -2.988  1.00  0.00           H  
HETATM   24  H6  UNL     1       2.787   2.561  -2.338  1.00  0.00           H  
HETATM   25  H7  UNL     1       4.110   1.463  -2.791  1.00  0.00           H  
HETATM   26  H8  UNL     1       3.423  -0.961  -1.795  1.00  0.00           H  
HETATM   27  H9  UNL     1       2.975  -0.964  -0.007  1.00  0.00           H  
HETATM   28  H10 UNL     1       0.887   0.268   0.248  1.00  0.00           H  
HETATM   29  H11 UNL     1      -0.784   0.179  -2.324  1.00  0.00           H  
HETATM   30  H12 UNL     1       0.255   1.525  -1.794  1.00  0.00           H  
HETATM   31  H13 UNL     1      -0.363   2.931   0.149  1.00  0.00           H  
HETATM   32  H14 UNL     1      -2.216   3.872   1.457  1.00  0.00           H  
HETATM   33  H15 UNL     1      -4.395   2.760   1.439  1.00  0.00           H  
HETATM   34  H16 UNL     1      -4.729   0.688   0.103  1.00  0.00           H  
HETATM   35  H17 UNL     1      -2.842  -0.199  -1.179  1.00  0.00           H  
HETATM   36  H18 UNL     1      -0.838  -0.238   1.593  1.00  0.00           H  
HETATM   37  H19 UNL     1       0.588  -1.319   1.754  1.00  0.00           H  
HETATM   38  H20 UNL     1      -1.288  -2.270   2.997  1.00  0.00           H  
HETATM   39  H21 UNL     1      -0.515  -3.703   0.415  1.00  0.00           H  
HETATM   40  H22 UNL     1       0.074  -3.963   2.107  1.00  0.00           H  
HETATM   41  H23 UNL     1      -1.614  -4.378   1.738  1.00  0.00           H  
HETATM   42  H24 UNL     1      -3.251  -1.285   1.894  1.00  0.00           H  
HETATM   43  H25 UNL     1      -3.327  -3.051   1.671  1.00  0.00           H  
HETATM   44  H26 UNL     1      -2.738  -2.063   0.326  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    4   22
CONECT    3   23   24   25
CONECT    4    5   26   27
CONECT    5    6
CONECT    6    7   14   28
CONECT    7    8   29   30
CONECT    8    9    9   13
CONECT    9   10   31
CONECT   10   11   11   32
CONECT   11   12   33
CONECT   12   13   13   34
CONECT   13   35
CONECT   14   15
CONECT   15   16   36   37
CONECT   16   17   18   38
CONECT   17   39   40   41
CONECT   18   42   43   44
END

HMDB0037712
     RDKit          3D
[2,2-Bis(2-methylpropoxy)ethyl]benzene
 44 44  0  0  0  0  0  0  0  0999 V2000
    4.5335    1.0053   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766    0.9356   -0.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0986    1.5136   -2.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   -0.5383   -1.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600   -0.8084   -1.4155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -0.3026   -0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607    0.6944   -1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4634    1.2787   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    2.4336    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3355    2.9688    0.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5686    2.3507    0.8635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687    1.2068    0.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7183    0.6938   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3630   -1.2643   -0.0772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4075   -1.2383    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -2.2824    1.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8097   -3.6734    1.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7380   -2.1374    1.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210    1.9309   -0.7569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    0.8710    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0695    0.1414   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5054   -0.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4423    0.8637   -2.9875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    2.5607   -2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1097    1.4628   -2.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4231   -0.9612   -1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747   -0.9640   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    0.2677    0.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7836    0.1790   -2.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2548    1.5253   -1.7943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    2.9313    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2161    3.8722    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3948    2.7600    1.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7289    0.6878    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -0.1995   -1.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -0.2379    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881   -1.3195    1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -2.2703    2.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150   -3.7030    0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738   -3.9630    2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144   -4.3777    1.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2515   -1.2850    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3267   -3.0508    1.6713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -2.0633    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  6 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 13  8  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  6 28  1  0
  7 29  1  0
  7 30  1  0
  9 31  1  0
 10 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 15 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 17 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 18 44  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2,2-Bis(2-methylpropoxy)ethyl)-benzene	HMDB
(2,2-Bis(2-methylpropoxy)ethyl)benzene	HMDB
1,1-Diisobutoxy-2-phenylethane	HMDB
FEMA 3384	HMDB
Phenylacetaldehyde diisobutyl acetal	HMDB
Phenylacetaldehyde, diisobutyl acetal	HMDB
[2,2-Bis(2-methylpropoxy)ethyl]benzene, 9ci	HMDB

Chemical Formula

C₁₆H₂₆O₂

Average Molecular Weight

250.3764

Monoisotopic Molecular Weight

250.193280076

IUPAC Name

[2,2-bis(2-methylpropoxy)ethyl]benzene

Traditional Name

[2,2-bis(2-methylpropoxy)ethyl]benzene

CAS Registry Number

68345-22-2

SMILES

CC(C)COC(CC1=CC=CC=C1)OCC(C)C

InChI Identifier

InChI=1S/C16H26O2/c1-13(2)11-17-16(18-12-14(3)4)10-15-8-6-5-7-9-15/h5-9,13-14,16H,10-12H2,1-4H3

InChI Key

IORFKGJOBOCHPX-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
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cell membrane (HMDB: HMDB0037712)

Cellular substructure

Membrane (HMDB: HMDB0037712)

Source

Exogenous

Food

Food (HMDB: HMDB0037712)

Not Available

Nutrient (HMDB: HMDB0037712)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0037712)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	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	0.0025 g/L	ALOGPS
logP	4.22	ALOGPS
logP	4.68	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	75.76 m³·mol⁻¹	ChemAxon
Polarizability	30.39 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]+	160.74	31661259
DarkChem	[M-H]-	159.051	31661259
DeepCCS	[M+H]+	161.694	30932474
DeepCCS	[M-H]-	159.336	30932474
DeepCCS	[M-2H]-	192.479	30932474
DeepCCS	[M+Na]+	167.787	30932474
AllCCS	[M+H]+	160.5	32859911
AllCCS	[M+H-H2O]+	157.0	32859911
AllCCS	[M+NH4]+	163.7	32859911
AllCCS	[M+Na]+	164.7	32859911
AllCCS	[M-H]-	166.4	32859911
AllCCS	[M+Na-2H]-	167.0	32859911
AllCCS	[M+HCOO]-	167.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[2,2-Bis(2-methylpropoxy)ethyl]benzene	CC(C)COC(CC1=CC=CC=C1)OCC(C)C	1905.1	Standard polar	33892256
[2,2-Bis(2-methylpropoxy)ethyl]benzene	CC(C)COC(CC1=CC=CC=C1)OCC(C)C	1590.2	Standard non polar	33892256
[2,2-Bis(2-methylpropoxy)ethyl]benzene	CC(C)COC(CC1=CC=CC=C1)OCC(C)C	1604.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - [2,2-Bis(2-methylpropoxy)ethyl]benzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-11b2408fce8d99a55fe5	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,2-Bis(2-methylpropoxy)ethyl]benzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - [2,2-Bis(2-methylpropoxy)ethyl]benzene 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 - [2,2-Bis(2-methylpropoxy)ethyl]benzene 10V, Negative-QTOF	splash10-0002-2290000000-3f119948f012b004c35e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,2-Bis(2-methylpropoxy)ethyl]benzene 20V, Negative-QTOF	splash10-05dm-5920000000-5700a0a9efb9ffa65ecd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,2-Bis(2-methylpropoxy)ethyl]benzene 40V, Negative-QTOF	splash10-0103-9500000000-c3b280600dac4713aaef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,2-Bis(2-methylpropoxy)ethyl]benzene 10V, Negative-QTOF	splash10-002b-2960000000-39b496e9964d1153beac	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,2-Bis(2-methylpropoxy)ethyl]benzene 20V, Negative-QTOF	splash10-0006-9820000000-a7e62125c0200672bcfc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,2-Bis(2-methylpropoxy)ethyl]benzene 40V, Negative-QTOF	splash10-0006-9100000000-1c9242caa4dc929321fb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,2-Bis(2-methylpropoxy)ethyl]benzene 10V, Positive-QTOF	splash10-0zfr-9160000000-6c48a0323c29b88be257	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,2-Bis(2-methylpropoxy)ethyl]benzene 20V, Positive-QTOF	splash10-0a4i-9100000000-f2d7312f534e836fe85a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,2-Bis(2-methylpropoxy)ethyl]benzene 40V, Positive-QTOF	splash10-0a4l-9000000000-52f25aa1659b592d0579	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,2-Bis(2-methylpropoxy)ethyl]benzene 10V, Positive-QTOF	splash10-0udi-2690000000-2bba804f61eb20cceddc	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,2-Bis(2-methylpropoxy)ethyl]benzene 20V, Positive-QTOF	splash10-0006-9310000000-255450778d05eb217fe3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - [2,2-Bis(2-methylpropoxy)ethyl]benzene 40V, Positive-QTOF	splash10-0006-9400000000-bb4140f2a764e83931e8	2021-09-22	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

FDB016840

KNApSAcK ID

Not Available

Chemspider ID

64617

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71544

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 [2,2-Bis(2-methylpropoxy)ethyl]benzene (HMDB0037712)

MOL for HMDB0037712 ([2,2-Bis(2-methylpropoxy)ethyl]benzene)

3D MOL for HMDB0037712 ([2,2-Bis(2-methylpropoxy)ethyl]benzene)

3D SDF for HMDB0037712 ([2,2-Bis(2-methylpropoxy)ethyl]benzene)

3D-SDF for HMDB0037712 ([2,2-Bis(2-methylpropoxy)ethyl]benzene)

PDB for HMDB0037712 ([2,2-Bis(2-methylpropoxy)ethyl]benzene)

3D PDB for HMDB0037712 ([2,2-Bis(2-methylpropoxy)ethyl]benzene)

SMILES for HMDB0037712 ([2,2-Bis(2-methylpropoxy)ethyl]benzene)

INCHI for HMDB0037712 ([2,2-Bis(2-methylpropoxy)ethyl]benzene)

Structure for HMDB0037712 ([2,2-Bis(2-methylpropoxy)ethyl]benzene)

3D Structure for HMDB0037712 ([2,2-Bis(2-methylpropoxy)ethyl]benzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra