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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:24:28 UTC

Update Date

2022-03-07 02:55:13 UTC

HMDB ID

HMDB0037165

Secondary Accession Numbers

HMDB37165

Metabolite Identification

Common Name

4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI

Description

4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI 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. 4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI is a chicken coop, green, and mushroom tasting compound. Based on a literature review very few articles have been published on 4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI.

Structure

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

HMDB0037165
     RDKit          3D
4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.9153    1.8170    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    0.9161   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -0.4440   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -1.3042   -0.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -0.5552    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -1.1964   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -2.5772    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -0.3253   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    0.0151    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    0.8238    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.3263    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    0.9821   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    0.1696   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959    0.6863   -0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    2.6027    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921    1.2254    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    2.3121    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    1.3476   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575   -0.7632   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.4149    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -0.4553    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -1.3256   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -2.5738    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -3.0719    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -3.2138   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -0.3504    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    1.0992    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    1.9650    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    1.3766   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -0.0936   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14  2  1  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
M  END


  Mrv0541 05061309362D          

 14 15  0  0  0  0            999 V2000
    2.1434    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5815    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2155    1.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305    2.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900    2.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460    1.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.9812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  9  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  2  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037165

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C1OCC(C)O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-9-8-13-12(14-9)10(2)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3

> <INCHI_KEY>
KHLVXMUGPANNQD-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
22.051478461039842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-2-(1-phenylethyl)-1,3-dioxolane

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.9122584939999996

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.047240586843392

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
55.137800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-2-(1-phenylethyl)-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037165
     RDKit          3D
4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.9153    1.8170    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    0.9161   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -0.4440   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -1.3042   -0.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -0.5552    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -1.1964   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -2.5772    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -0.3253   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    0.0151    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    0.8238    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.3263    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    0.9821   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    0.1696   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959    0.6863   -0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    2.6027    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921    1.2254    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    2.3121    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    1.3476   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575   -0.7632   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.4149    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -0.4553    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -1.3256   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -2.5738    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -3.0719    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -3.2138   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -0.3504    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    1.0992    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    1.9650    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    1.3766   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -0.0936   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14  2  1  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  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       4.001   8.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.952   1.447   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.269   3.337   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.642   1.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.364   4.583   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.111   1.769   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.168   4.422   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.247   5.565   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   6.470   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.326   2.854   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.794   3.015   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.231   4.100   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.771   4.100   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.755   5.565   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   10                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   11                                                       
CONECT    7    5   11                                                       
CONECT    8    9   13                                                       
CONECT    9    1    8   14                                                  
CONECT   10    2   11   12                                                  
CONECT   11    6    7   10                                                  
CONECT   12   10   13   14                                                  
CONECT   13    8   12                                                       
CONECT   14    9   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0037165
HETATM    1  C1  UNL     1      -2.915   1.817   0.373  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.457   0.916  -0.752  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.100  -0.444  -0.671  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.071  -1.304  -0.335  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.991  -0.555   0.056  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.293  -1.196  -0.388  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.449  -2.577   0.204  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.460  -0.325  -0.074  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.785   0.015   1.226  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.873   0.824   1.477  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.679   1.326   0.466  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.349   0.982  -0.829  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.254   0.170  -1.068  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.096   0.686  -0.558  1.00  0.00           O  
HETATM   15  H1  UNL     1      -2.137   2.603   0.485  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.892   1.225   1.310  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.865   2.312   0.180  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.681   1.348  -1.728  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.557  -0.763  -1.620  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.899  -0.415   0.092  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.034  -0.455   1.169  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.237  -1.326  -1.488  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.926  -2.574   1.193  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.546  -3.072   0.206  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.090  -3.214  -0.464  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.187  -0.350   2.060  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.139   1.099   2.500  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.536   1.965   0.687  1.00  0.00           H  
HETATM   29  H15 UNL     1       3.981   1.377  -1.614  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.005  -0.094  -2.096  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   14   18
CONECT    3    4   19   20
CONECT    4    5
CONECT    5    6   14   21
CONECT    6    7    8   22
CONECT    7   23   24   25
CONECT    8    9    9   13
CONECT    9   10   26
CONECT   10   11   11   27
CONECT   11   12   28
CONECT   12   13   13   29
CONECT   13   30
END

HMDB0037165
     RDKit          3D
4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.9153    1.8170    0.3732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4573    0.9161   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -0.4440   -0.6713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0713   -1.3042   -0.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9908   -0.5552    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2927   -1.1964   -0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486   -2.5772    0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599   -0.3253   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    0.0151    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8729    0.8238    1.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6791    1.3263    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3485    0.9821   -0.8286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    0.1696   -1.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0959    0.6863   -0.5577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367    2.6027    0.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8921    1.2254    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8648    2.3121    0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    1.3476   -1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575   -0.7632   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8990   -0.4149    0.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0337   -0.4553    1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -1.3256   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9262   -2.5738    1.1933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460   -3.0719    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -3.2138   -0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873   -0.3504    2.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1390    1.0992    2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5361    1.9650    0.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805    1.3766   -1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0051   -0.0936   -2.0956 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  5 14  1  0
 14  2  1  0
 13  8  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  5 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(alpha-Methylbenzyl)-4-methyl-1,3-dioxolane	HMDB
2-Phenylpropanal propylene glycol acetal	HMDB
2-Phenylpropionaldehyde propylene glycol acetal	HMDB
4-Methyl-2-(1-phenylethyl)-1,3-dioxolan	HMDB
4-Methyl-2-(alpha-methylbenzyl)-1,3-dioxolane	HMDB
Hydratropaldehyde propyleneglycol acetal	HMDB
Hydratropic aldehyde propylene glycol acetal	HMDB

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

4-methyl-2-(1-phenylethyl)-1,3-dioxolane

Traditional Name

4-methyl-2-(1-phenylethyl)-1,3-dioxolane

CAS Registry Number

67634-23-5

SMILES

CC(C1OCC(C)O1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H16O2/c1-9-8-13-12(14-9)10(2)11-6-4-3-5-7-11/h3-7,9-10,12H,8H2,1-2H3

InChI Key

KHLVXMUGPANNQD-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
Meta-dioxolane
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0037165)
Cytoplasm (HMDB: HMDB0037165)

Source

Exogenous

Food

Food (HMDB: HMDB0037165)

Not Available

Nutrient (HMDB: HMDB0037165)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0037165)

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	0.19 g/L	ALOGPS
logP	2.27	ALOGPS
logP	2.91	ChemAxon
logS	-3	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	2	ChemAxon
Refractivity	55.14 m³·mol⁻¹	ChemAxon
Polarizability	22.05 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]+	145.143	31661259
DarkChem	[M-H]-	141.535	31661259
DeepCCS	[M+H]+	142.505	30932474
DeepCCS	[M-H]-	139.952	30932474
DeepCCS	[M-2H]-	175.696	30932474
DeepCCS	[M+Na]+	151.234	30932474
AllCCS	[M+H]+	143.0	32859911
AllCCS	[M+H-H2O]+	138.6	32859911
AllCCS	[M+NH4]+	147.1	32859911
AllCCS	[M+Na]+	148.3	32859911
AllCCS	[M-H]-	147.7	32859911
AllCCS	[M+Na-2H]-	148.2	32859911
AllCCS	[M+HCOO]-	148.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI	CC(C1OCC(C)O1)C1=CC=CC=C1	1801.6	Standard polar	33892256
4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI	CC(C1OCC(C)O1)C1=CC=CC=C1	1379.9	Standard non polar	33892256
4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI	CC(C1OCC(C)O1)C1=CC=CC=C1	1425.2	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 - 4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9600000000-c9292b68822a1fcf713e	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI 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 - 4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI 10V, Positive-QTOF	splash10-0006-1900000000-d5234297e2403e858323	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI 20V, Positive-QTOF	splash10-0006-2900000000-ad314043f7ad14874726	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI 40V, Positive-QTOF	splash10-0a6r-8900000000-a85e32f3f946aeb8206e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI 10V, Negative-QTOF	splash10-0006-0900000000-a618d6a3bb0ed5d37868	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI 20V, Negative-QTOF	splash10-052f-5900000000-1e6ca2189d6df182557c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI 40V, Negative-QTOF	splash10-0560-7900000000-8dc5391b968113167969	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI 10V, Positive-QTOF	splash10-0a4l-4900000000-70206979b3711441b117	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI 20V, Positive-QTOF	splash10-0a4i-2900000000-772b91bce8663ccc2701	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI 40V, Positive-QTOF	splash10-0ar3-9800000000-d4af93cee58ef8ff8f62	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI 10V, Negative-QTOF	splash10-0006-1900000000-7ee4f63ad5ed20a0e194	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI 20V, Negative-QTOF	splash10-056r-7900000000-eebb9aa640208e00761c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI 40V, Negative-QTOF	splash10-004i-9300000000-bfc15767c14e7957dc4e	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB016160

KNApSAcK ID

Not Available

Chemspider ID

206611

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

236687

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-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI (HMDB0037165)

MOL for HMDB0037165 (4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI)

3D MOL for HMDB0037165 (4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI)

3D SDF for HMDB0037165 (4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI)

3D-SDF for HMDB0037165 (4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI)

PDB for HMDB0037165 (4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI)

3D PDB for HMDB0037165 (4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI)

SMILES for HMDB0037165 (4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI)

INCHI for HMDB0037165 (4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI)

Structure for HMDB0037165 (4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI)

3D Structure for HMDB0037165 (4-Methyl-2-(1-phenylethyl)-1,3-dioxolane, 9CI)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra