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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 03:11:42 UTC

Update Date

2022-03-07 02:57:02 UTC

HMDB ID

HMDB0041506

Secondary Accession Numbers

HMDB41506

Metabolite Identification

Common Name

2-Benzyl-5-hydroxymethyl-1,3-dioxolane

Description

2-Benzyl-5-hydroxymethyl-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. Based on a literature review a small amount of articles have been published on 2-Benzyl-5-hydroxymethyl-1,3-dioxolane.

Structure

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

HMDB0041506
     RDKit          3D
2-Benzyl-5-hydroxymethyl-1,3-dioxolane
 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.4358   -0.4655    0.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    0.5468    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135   -0.1002   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    0.8559   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    0.8585   -0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -0.4342    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -1.2046   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521   -0.5341   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -0.9174    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -0.3162    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    0.6872    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    1.0773   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.4628   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -1.0299    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058   -1.0359    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    1.3556   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    0.9799    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -0.6088   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    0.3847   -2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    1.8383   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -0.4231    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.1721   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -2.2410   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -1.7116    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -0.6428    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    1.1559    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    1.8676   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    0.7669   -1.7227 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
  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  3  1  0
 13  8  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END

  Mrv0541 05061312432D          

 14 15  0  0  0  0            999 V2000
    3.5749   -3.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0598   -2.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544   -2.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7243   -1.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189   -2.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682   -0.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -1.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.6910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041506

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1COC(CC2=CC=CC=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O3/c12-7-10-8-13-11(14-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2

> <INCHI_KEY>
ZPENOSKWEKGDCX-UHFFFAOYSA-N

> <FORMULA>
C11H14O3

> <MOLECULAR_WEIGHT>
194.2271

> <EXACT_MASS>
194.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.724671808705434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-benzyl-1,3-dioxolan-4-yl)methanol

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.3860249679999999

> <ALOGPS_LOGS>
-1.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.597026101854773

> <JCHEM_PKA_STRONGEST_BASIC>
-2.975060783048722

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
52.26510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-benzyl-1,3-dioxolan-4-yl)methanol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0041506
     RDKit          3D
2-Benzyl-5-hydroxymethyl-1,3-dioxolane
 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.4358   -0.4655    0.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    0.5468    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135   -0.1002   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    0.8559   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    0.8585   -0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -0.4342    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -1.2046   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521   -0.5341   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -0.9174    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -0.3162    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    0.6872    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    1.0773   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.4628   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -1.0299    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058   -1.0359    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    1.3556   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    0.9799    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -0.6088   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    0.3847   -2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    1.8383   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -0.4231    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.1721   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -2.2410   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -1.7116    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -0.6428    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    1.1559    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    1.8676   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    0.7669   -1.7227 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
  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  3  1  0
 13  8  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  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       6.673  -5.641   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.578  -4.395   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.142  -5.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.952  -2.989   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.515  -4.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.794  -1.421   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.469   3.735   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.715   1.290   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.420  -2.828   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.469   2.195   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.699  -0.175   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.136   4.505   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       7.239  -0.175   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.223   1.290   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    9                                                       
CONECT    5    3    9                                                       
CONECT    6    9   11                                                       
CONECT    7   10   12                                                       
CONECT    8   10   13                                                       
CONECT    9    4    5    6                                                  
CONECT   10    7    8   14                                                  
CONECT   11    6   13   14                                                  
CONECT   12    7                                                            
CONECT   13    8   11                                                       
CONECT   14   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0041506
HETATM    1  O1  UNL     1      -4.436  -0.465   0.847  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.648   0.547   0.301  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.714  -0.100  -0.697  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.656   0.856  -1.194  1.00  0.00           C  
HETATM    5  O2  UNL     1      -0.754   0.858  -0.136  1.00  0.00           O  
HETATM    6  C4  UNL     1      -0.756  -0.434   0.333  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.368  -1.205  -0.355  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.652  -0.534  -0.030  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.356  -0.917   1.082  1.00  0.00           C  
HETATM   10  C8  UNL     1       3.539  -0.316   1.402  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.015   0.687   0.585  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.300   1.077  -0.545  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.123   0.463  -0.844  1.00  0.00           C  
HETATM   14  O3  UNL     1      -1.945  -1.030   0.003  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.806  -1.036   1.391  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.254   1.356  -0.153  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.056   0.980   1.134  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.260  -0.609  -1.491  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.201   0.385  -2.095  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.032   1.838  -1.469  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.608  -0.423   1.422  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.143  -1.172  -1.441  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.377  -2.241  -0.012  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.954  -1.712   1.706  1.00  0.00           H  
HETATM   25  H11 UNL     1       4.074  -0.643   2.292  1.00  0.00           H  
HETATM   26  H12 UNL     1       4.953   1.156   0.850  1.00  0.00           H  
HETATM   27  H13 UNL     1       3.703   1.868  -1.163  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.568   0.767  -1.723  1.00  0.00           H  
CONECT    1    2   15
CONECT    2    3   16   17
CONECT    3    4   14   18
CONECT    4    5   19   20
CONECT    5    6
CONECT    6    7   14   21
CONECT    7    8   22   23
CONECT    8    9    9   13
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   28
END

HMDB0041506
     RDKit          3D
2-Benzyl-5-hydroxymethyl-1,3-dioxolane
 28 29  0  0  0  0  0  0  0  0999 V2000
   -4.4358   -0.4655    0.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6476    0.5468    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135   -0.1002   -0.6966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6564    0.8559   -1.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7539    0.8585   -0.1357 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560   -0.4342    0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3684   -1.2046   -0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6521   -0.5341   -0.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -0.9174    1.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5386   -0.3162    1.4024 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    0.6872    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3004    1.0773   -0.5447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1231    0.4628   -0.8437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9446   -1.0299    0.0034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058   -1.0359    1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    1.3556   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0562    0.9799    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2600   -0.6088   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014    0.3847   -2.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323    1.8383   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084   -0.4231    1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1429   -1.1721   -1.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3769   -2.2410   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9540   -1.7116    1.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740   -0.6428    2.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    1.1559    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    1.8676   -1.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5681    0.7669   -1.7227 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
  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  3  1  0
 13  8  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-(Phenylmethyl)-1,3-dioxolane-4-methanol	HMDB
2-Benzyl-1,3-dioxolan-4-ylmethanol	HMDB
2-Benzyl-1,3-dioxolane-4-methanol	HMDB
2-Benzyl-4-hydroxymethyl-1,3-dioxane	HMDB
2-Benzyl-4-hydroxymethyl-1,3-dioxolane	HMDB
2-Benzyl-4-methanol-1,3-dioxane	HMDB
4-(Hydroxymethyl)-2-benzyl-1,3-dioxolane	HMDB
FEMA 2877	HMDB

Chemical Formula

C₁₁H₁₄O₃

Average Molecular Weight

194.2271

Monoisotopic Molecular Weight

194.094294314

IUPAC Name

(2-benzyl-1,3-dioxolan-4-yl)methanol

Traditional Name

(2-benzyl-1,3-dioxolan-4-yl)methanol

CAS Registry Number

5694-72-4

SMILES

OCC1COC(CC2=CC=CC=C2)O1

InChI Identifier

InChI=1S/C11H14O3/c12-7-10-8-13-11(14-10)6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2

InChI Key

ZPENOSKWEKGDCX-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
Primary alcohol
Organooxygen compound
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0041506)

Source

Endogenous

Endogenous (HMDB: HMDB0041506)

Animal

Animal (HMDB: HMDB0041506)

Exogenous

Food

Food (HMDB: HMDB0041506)

Exogenous (HMDB: HMDB0041506)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0041506)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0041506)

Lipid metabolism pathway (HMDB: HMDB0041506)

Biochemical process

Lipid transport (HMDB: HMDB0041506)

Role

Biological role

Energy source (HMDB: HMDB0041506)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0041506)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	302.00 to 304.00 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	6253 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.165 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	9.07 g/L	ALOGPS
logP	0.87	ALOGPS
logP	1.39	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	14.6	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.69 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	52.27 m³·mol⁻¹	ChemAxon
Polarizability	20.72 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]+	144.489	31661259
DarkChem	[M-H]-	142.993	31661259
DeepCCS	[M+H]+	146.84	30932474
DeepCCS	[M-H]-	144.261	30932474
DeepCCS	[M-2H]-	180.482	30932474
DeepCCS	[M+Na]+	155.772	30932474
AllCCS	[M+H]+	144.5	32859911
AllCCS	[M+H-H2O]+	140.2	32859911
AllCCS	[M+NH4]+	148.5	32859911
AllCCS	[M+Na]+	149.6	32859911
AllCCS	[M-H]-	146.2	32859911
AllCCS	[M+Na-2H]-	146.6	32859911
AllCCS	[M+HCOO]-	147.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Benzyl-5-hydroxymethyl-1,3-dioxolane	OCC1COC(CC2=CC=CC=C2)O1	2771.3	Standard polar	33892256
2-Benzyl-5-hydroxymethyl-1,3-dioxolane	OCC1COC(CC2=CC=CC=C2)O1	1572.5	Standard non polar	33892256
2-Benzyl-5-hydroxymethyl-1,3-dioxolane	OCC1COC(CC2=CC=CC=C2)O1	1607.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Benzyl-5-hydroxymethyl-1,3-dioxolane,1TMS,isomer #1	C[Si](C)(C)OCC1COC(CC2=CC=CC=C2)O1	1680.8	Semi standard non polar	33892256
2-Benzyl-5-hydroxymethyl-1,3-dioxolane,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1COC(CC2=CC=CC=C2)O1	1912.1	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-Benzyl-5-hydroxymethyl-1,3-dioxolane GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9400000000-c737020c0e0a0a71683f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane GC-MS (1 TMS) - 70eV, Positive	splash10-01ox-9700000000-c001697d097525cd1456	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Benzyl-5-hydroxymethyl-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-5-hydroxymethyl-1,3-dioxolane 10V, Positive-QTOF	splash10-0002-2900000000-8f4da6d04b380a0411b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 20V, Positive-QTOF	splash10-056v-9600000000-0286a6a5525c5a64a533	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 40V, Positive-QTOF	splash10-0006-9200000000-e1b46464d412f882e7d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 10V, Negative-QTOF	splash10-0006-1900000000-9e89bee3131d8871f9cd	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 20V, Negative-QTOF	splash10-0006-9800000000-0145cd8b40c30a9588ed	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 40V, Negative-QTOF	splash10-0006-9400000000-a7a2e68fc999977973da	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 10V, Positive-QTOF	splash10-0002-2900000000-745fe157f5cf41242387	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 20V, Positive-QTOF	splash10-0006-9200000000-f7a55d012b97a8164b4b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 40V, Positive-QTOF	splash10-002f-9300000000-0a9330fc52f7b96acb27	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 10V, Negative-QTOF	splash10-0006-4900000000-cf0c46308e127da70fbe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 20V, Negative-QTOF	splash10-0006-9100000000-9c15df5a3b9848ff8b76	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Benzyl-5-hydroxymethyl-1,3-dioxolane 40V, Negative-QTOF	splash10-0006-9000000000-3d0b933719a02dcc715e	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	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

FDB021478

KNApSAcK ID

Not Available

Chemspider ID

20580

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21895

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1523031

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Ghosh S, Strum JC, Bell RM: Lipid biochemistry: functions of glycerolipids and sphingolipids in cellular signaling. FASEB J. 1997 Jan;11(1):45-50. [PubMed:9034165 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for 2-Benzyl-5-hydroxymethyl-1,3-dioxolane (HMDB0041506)

MOL for HMDB0041506 (2-Benzyl-5-hydroxymethyl-1,3-dioxolane)

3D MOL for HMDB0041506 (2-Benzyl-5-hydroxymethyl-1,3-dioxolane)

3D SDF for HMDB0041506 (2-Benzyl-5-hydroxymethyl-1,3-dioxolane)

3D-SDF for HMDB0041506 (2-Benzyl-5-hydroxymethyl-1,3-dioxolane)

PDB for HMDB0041506 (2-Benzyl-5-hydroxymethyl-1,3-dioxolane)

3D PDB for HMDB0041506 (2-Benzyl-5-hydroxymethyl-1,3-dioxolane)

SMILES for HMDB0041506 (2-Benzyl-5-hydroxymethyl-1,3-dioxolane)

INCHI for HMDB0041506 (2-Benzyl-5-hydroxymethyl-1,3-dioxolane)

Structure for HMDB0041506 (2-Benzyl-5-hydroxymethyl-1,3-dioxolane)

3D Structure for HMDB0041506 (2-Benzyl-5-hydroxymethyl-1,3-dioxolane)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra