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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 01:22:45 UTC

Update Date

2022-03-07 02:56:22 UTC

HMDB ID

HMDB0039841

Secondary Accession Numbers

HMDB39841

Metabolite Identification

Common Name

2-Benzyl-4,5-dimethyl-1,3-dioxolane

Description

2-Benzyl-4,5-dimethyl-1,3-dioxolane 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-Benzyl-4,5-dimethyl-1,3-dioxolane is a sweet, earthy, and floral tasting compound. Based on a literature review very few articles have been published on 2-Benzyl-4,5-dimethyl-1,3-dioxolane.

Structure

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

HMDB0039841
     RDKit          3D
2-Benzyl-4,5-dimethyl-1,3-dioxolane
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.3138    0.6726   -2.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    0.5495   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504    0.2521   -0.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -0.7601    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779   -1.5670    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -0.5850    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717    0.0927   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    0.9749   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    1.1946    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    0.5134    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -0.3708    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   -1.5229   -0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -0.5710   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -0.1282    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    0.1995   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    1.7574   -2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    0.2574   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    1.5195   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -0.3430    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -2.2983    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -2.0584   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -0.0681   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510    1.5177   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414    1.8877    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    0.6752    2.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -0.9263    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525   -0.9101   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    0.9583    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -0.6358    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590   -0.2773    1.1146 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 13  2  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END


  Mrv0541 05061311262D          

 14 15  0  0  0  0            999 V2000
    3.5955    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    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
    1.2460    1.5291    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
    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
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039841

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(CC2=CC=CC=C2)OC1C

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

> <INCHI_KEY>
VMVFTCHLZRRVDJ-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
21.90618418699663

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-benzyl-4,5-dimethyl-1,3-dioxolane

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
2.8495099593333335

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.056355693409873

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
55.140200000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-benzyl-4,5-dimethyl-1,3-dioxolane

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0039841
     RDKit          3D
2-Benzyl-4,5-dimethyl-1,3-dioxolane
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.3138    0.6726   -2.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    0.5495   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504    0.2521   -0.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -0.7601    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779   -1.5670    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -0.5850    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717    0.0927   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    0.9749   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    1.1946    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    0.5134    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -0.3708    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   -1.5229   -0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -0.5710   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -0.1282    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    0.1995   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    1.7574   -2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    0.2574   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    1.5195   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -0.3430    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -2.2983    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -2.0584   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -0.0681   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510    1.5177   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414    1.8877    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    0.6752    2.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -0.9263    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525   -0.9101   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    0.9583    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -0.6358    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590   -0.2773    1.1146 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 13  2  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 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       6.712   6.041   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   8.010   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       2.326   2.854   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.247   5.565   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001   6.470   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   11   12                                                       
CONECT    9    1   10   13                                                  
CONECT   10    2    9   14                                                  
CONECT   11    6    7    8                                                  
CONECT   12    8   13   14                                                  
CONECT   13    9   12                                                       
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0039841
HETATM    1  C1  UNL     1      -2.314   0.673  -2.350  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.908   0.549  -0.899  1.00  0.00           C  
HETATM    3  O1  UNL     1      -0.550   0.252  -0.757  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.501  -0.760   0.197  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.778  -1.567   0.096  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.898  -0.585   0.320  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.472   0.093  -0.733  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.491   0.975  -0.449  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.942   1.195   0.818  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.364   0.513   1.865  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.346  -0.371   1.604  1.00  0.00           C  
HETATM   12  O2  UNL     1      -1.634  -1.523  -0.027  1.00  0.00           O  
HETATM   13  C11 UNL     1      -2.627  -0.571  -0.197  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.243  -0.128   1.111  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.296   0.200  -2.561  1.00  0.00           H  
HETATM   16  H2  UNL     1      -2.438   1.757  -2.636  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.555   0.257  -3.036  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.152   1.520  -0.411  1.00  0.00           H  
HETATM   19  H5  UNL     1      -0.528  -0.343   1.237  1.00  0.00           H  
HETATM   20  H6  UNL     1       0.827  -2.298   0.921  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.913  -2.058  -0.868  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.125  -0.068  -1.762  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.951   1.518  -1.291  1.00  0.00           H  
HETATM   24  H10 UNL     1       4.741   1.888   1.029  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.712   0.675   2.893  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.869  -0.926   2.428  1.00  0.00           H  
HETATM   27  H13 UNL     1      -3.453  -0.910  -0.851  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.047   0.958   1.206  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.823  -0.636   1.986  1.00  0.00           H  
HETATM   30  H16 UNL     1      -4.359  -0.277   1.115  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   13   18
CONECT    3    4
CONECT    4    5   12   19
CONECT    5    6   20   21
CONECT    6    7    7   11
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   26
CONECT   12   13
CONECT   13   14   27
CONECT   14   28   29   30
END

HMDB0039841
     RDKit          3D
2-Benzyl-4,5-dimethyl-1,3-dioxolane
 30 31  0  0  0  0  0  0  0  0999 V2000
   -2.3138    0.6726   -2.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075    0.5495   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5504    0.2521   -0.7568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5013   -0.7601    0.1970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7779   -1.5670    0.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978   -0.5850    0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4717    0.0927   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913    0.9749   -0.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9422    1.1946    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3638    0.5134    1.8655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3457   -0.3708    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342   -1.5229   -0.0271 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -0.5710   -0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2435   -0.1282    1.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2956    0.1995   -2.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4383    1.7574   -2.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554    0.2574   -3.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1522    1.5195   -0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -0.3430    1.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270   -2.2983    0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9128   -2.0584   -0.8675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248   -0.0681   -1.7618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9510    1.5177   -1.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7414    1.8877    1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7117    0.6752    2.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -0.9263    2.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4525   -0.9101   -0.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    0.9583    1.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8228   -0.6358    1.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3590   -0.2773    1.1146 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  1  0
 13 14  1  0
 13  2  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 13 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-[5-(Benzoyl)thiophen-2-yl]propanoic acid	HMDB
2-[5-(Phenylcarbonyl)-2-thienyl]propanoic acid	HMDB
5-Benzoyl-alpha-methyl-2-thiopheneacetic acid	HMDB
acido Tiaprofenico	HMDB
Acidum tiaprofenicum	HMDB
FEMA 2875	HMDB
Phenylacetaldehyde 2,3-butylene glycol acetal	HMDB
Surgam	HMDB
Tiaprofenic acid	HMDB

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

2-benzyl-4,5-dimethyl-1,3-dioxolane

Traditional Name

2-benzyl-4,5-dimethyl-1,3-dioxolane

CAS Registry Number

5468-06-4

SMILES

CC1OC(CC2=CC=CC=C2)OC1C

InChI Identifier

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

InChI Key

VMVFTCHLZRRVDJ-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

Sweet

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039841)
Cytoplasm (HMDB: HMDB0039841)

Source

Exogenous

Exogenous (HMDB: HMDB0039841)

Food

Food (HMDB: HMDB0039841)

Process

Not Available

Role

Industrial application

Drug (HMDB: HMDB0039841)

Biological role

Nutrient (HMDB: HMDB0039841)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	263.00 to 264.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	259.6 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.659 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.17 g/L	ALOGPS
logP	2.31	ALOGPS
logP	2.85	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Basic)	-4.1	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	21.91 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]+	144.983	31661259
DarkChem	[M-H]-	142.549	31661259
DeepCCS	[M+H]+	141.619	30932474
DeepCCS	[M-H]-	138.264	30932474
DeepCCS	[M-2H]-	175.123	30932474
DeepCCS	[M+Na]+	150.662	30932474
AllCCS	[M+H]+	144.9	32859911
AllCCS	[M+H-H2O]+	140.5	32859911
AllCCS	[M+NH4]+	148.9	32859911
AllCCS	[M+Na]+	150.0	32859911
AllCCS	[M-H]-	147.7	32859911
AllCCS	[M+Na-2H]-	148.2	32859911
AllCCS	[M+HCOO]-	148.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	6.53 minutes	32390414
Predicted by Siyang on May 30, 2022	16.5783 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.44 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2414.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	571.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	210.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	332.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	232.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	577.4 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	802.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	78.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1448.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	524.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1371.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	428.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	468.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	461.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	475.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	11.2 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Benzyl-4,5-dimethyl-1,3-dioxolane	CC1OC(CC2=CC=CC=C2)OC1C	1893.4	Standard polar	33892256
2-Benzyl-4,5-dimethyl-1,3-dioxolane	CC1OC(CC2=CC=CC=C2)OC1C	1407.7	Standard non polar	33892256
2-Benzyl-4,5-dimethyl-1,3-dioxolane	CC1OC(CC2=CC=CC=C2)OC1C	1413.2	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 - 2-Benzyl-4,5-dimethyl-1,3-dioxolane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-4db049eea626af45f967	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Benzyl-4,5-dimethyl-1,3-dioxolane 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-Benzyl-4,5-dimethyl-1,3-dioxolane 10V, Positive-QTOF	splash10-0006-2900000000-d2442e25a8acf9e1f241	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-4,5-dimethyl-1,3-dioxolane 20V, Positive-QTOF	splash10-0006-8900000000-1f750743841603e85edd	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-4,5-dimethyl-1,3-dioxolane 40V, Positive-QTOF	splash10-0006-9100000000-1c502141e0895b815544	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-4,5-dimethyl-1,3-dioxolane 10V, Negative-QTOF	splash10-0006-0900000000-f85e47e2da3892183cc1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-4,5-dimethyl-1,3-dioxolane 20V, Negative-QTOF	splash10-0006-5900000000-aab463f5ccb81b77c0bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-4,5-dimethyl-1,3-dioxolane 40V, Negative-QTOF	splash10-00ou-9500000000-16f24c176dd7dd66d752	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-4,5-dimethyl-1,3-dioxolane 10V, Positive-QTOF	splash10-0006-2900000000-4d06afe5c628f64c0452	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-4,5-dimethyl-1,3-dioxolane 20V, Positive-QTOF	splash10-0006-9400000000-697b8bc98a98d5219ead	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-4,5-dimethyl-1,3-dioxolane 40V, Positive-QTOF	splash10-0006-9400000000-3d4828ba82fb5d1b1a0d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-4,5-dimethyl-1,3-dioxolane 10V, Negative-QTOF	splash10-0006-9800000000-a0cfd373b8bd07ef83ef	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-4,5-dimethyl-1,3-dioxolane 20V, Negative-QTOF	splash10-0006-9300000000-07a960e98b471520c7b7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-4,5-dimethyl-1,3-dioxolane 40V, Negative-QTOF	splash10-0006-9000000000-2eb940aadaad6bff9027	2021-09-23	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

FDB019495

KNApSAcK ID

Not Available

Chemspider ID

200791

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

230525

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1033801

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-Benzyl-4,5-dimethyl-1,3-dioxolane (HMDB0039841)

MOL for HMDB0039841 (2-Benzyl-4,5-dimethyl-1,3-dioxolane)

3D MOL for HMDB0039841 (2-Benzyl-4,5-dimethyl-1,3-dioxolane)

3D SDF for HMDB0039841 (2-Benzyl-4,5-dimethyl-1,3-dioxolane)

3D-SDF for HMDB0039841 (2-Benzyl-4,5-dimethyl-1,3-dioxolane)

PDB for HMDB0039841 (2-Benzyl-4,5-dimethyl-1,3-dioxolane)

3D PDB for HMDB0039841 (2-Benzyl-4,5-dimethyl-1,3-dioxolane)

SMILES for HMDB0039841 (2-Benzyl-4,5-dimethyl-1,3-dioxolane)

INCHI for HMDB0039841 (2-Benzyl-4,5-dimethyl-1,3-dioxolane)

Structure for HMDB0039841 (2-Benzyl-4,5-dimethyl-1,3-dioxolane)

3D Structure for HMDB0039841 (2-Benzyl-4,5-dimethyl-1,3-dioxolane)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra