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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:44:38 UTC

Update Date

2022-03-07 02:55:21 UTC

HMDB ID

HMDB0037492

Secondary Accession Numbers

HMDB37492

Metabolite Identification

Common Name

Ethyl methyl-p-tolylglycidate

Description

Ethyl methyl-p-tolylglycidate belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. Ethyl methyl-p-tolylglycidate is a sweet, berry, and cherry tasting compound. Based on a literature review very few articles have been published on Ethyl methyl-p-tolylglycidate.

Structure

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

HMDB0037492
     RDKit          3D
Ethyl methyl-p-tolylglycidate
 32 33  0  0  0  0  0  0  0  0999 V2000
    5.4901   -0.1630   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776    0.6606    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135    0.0581    0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636   -0.4912   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -0.4675   -1.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201   -1.0802   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -1.6852    0.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -0.3409    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    0.7729    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -0.2683    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -0.2835   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846   -0.1587   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -0.0154   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690    0.1730   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -0.0045    1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324   -0.1293    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805    0.2408    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -0.1246   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249   -1.2083    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    1.0926    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    1.5806   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096   -1.5399   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    1.2557    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    1.4947    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    0.3488    2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -0.3963   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436   -0.1786   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1806   -0.3385    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7967    1.2828   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7491   -0.0781   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145    0.1035    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -0.1121    2.3830 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8  6  1  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END


  Mrv0541 05061309482D          

 16 17  0  0  0  0            999 V2000
    4.0676   -3.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    1.7159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8581    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -2.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1869    0.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    1.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7374    0.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    1.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5941    0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386   -1.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -1.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2261   -0.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0676   -1.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3531   -2.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136   -1.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  2  1  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15  4  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037492

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(=O)C1OC1(C)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O3/c1-4-15-12(14)11-13(3,16-11)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3

> <INCHI_KEY>
RJQNJKOCFCXTHZ-UHFFFAOYSA-N

> <FORMULA>
C13H16O3

> <MOLECULAR_WEIGHT>
220.2643

> <EXACT_MASS>
220.109944378

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.28329767353079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.7239043433333334

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.333337692270337

> <JCHEM_POLAR_SURFACE_AREA>
38.83

> <JCHEM_REFRACTIVITY>
60.353300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0037492
     RDKit          3D
Ethyl methyl-p-tolylglycidate
 32 33  0  0  0  0  0  0  0  0999 V2000
    5.4901   -0.1630   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776    0.6606    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135    0.0581    0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636   -0.4912   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -0.4675   -1.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201   -1.0802   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -1.6852    0.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -0.3409    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    0.7729    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -0.2683    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -0.2835   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846   -0.1587   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -0.0154   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690    0.1730   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -0.0045    1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324   -0.1293    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805    0.2408    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -0.1246   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249   -1.2083    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    1.0926    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    1.5806   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096   -1.5399   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    1.2557    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    1.4947    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    0.3488    2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -0.3963   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436   -0.1786   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1806   -0.3385    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7967    1.2828   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7491   -0.0781   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145    0.1035    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -0.1121    2.3830 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8  6  1  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  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       7.593  -6.710   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.563   3.203   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   0.233   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.593  -5.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.349   0.697   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.063   2.740   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.529  -0.293   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.243   1.750   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.616   2.213   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.976   0.233   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.925  -2.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.259  -2.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.155  -0.757   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       7.593  -2.090   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       6.259  -4.400   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       3.385  -2.090   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3   13                                                            
CONECT    4    1   15                                                       
CONECT    5    7    9                                                       
CONECT    6    8    9                                                       
CONECT    7    5   10                                                       
CONECT    8    6   10                                                       
CONECT    9    2    5    6                                                  
CONECT   10    7    8   13                                                  
CONECT   11   12   13   16                                                  
CONECT   12   11   14   15                                                  
CONECT   13    3   10   11   16                                             
CONECT   14   12                                                            
CONECT   15    4   12                                                       
CONECT   16   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0037492
HETATM    1  C1  UNL     1       5.490  -0.163  -0.138  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.378   0.661   0.414  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.114   0.058   0.518  1.00  0.00           O  
HETATM    4  C3  UNL     1       2.364  -0.491  -0.494  1.00  0.00           C  
HETATM    5  O2  UNL     1       2.900  -0.467  -1.652  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.020  -1.080  -0.321  1.00  0.00           C  
HETATM    7  O3  UNL     1       0.666  -1.685   0.847  1.00  0.00           O  
HETATM    8  C5  UNL     1       0.135  -0.341   0.585  1.00  0.00           C  
HETATM    9  C6  UNL     1       0.764   0.773   1.424  1.00  0.00           C  
HETATM   10  C7  UNL     1      -1.311  -0.268   0.343  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.818  -0.283  -0.959  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.185  -0.159  -1.209  1.00  0.00           C  
HETATM   13  C10 UNL     1      -4.095  -0.015  -0.188  1.00  0.00           C  
HETATM   14  C11 UNL     1      -5.569   0.173  -0.457  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.590  -0.005   1.101  1.00  0.00           C  
HETATM   16  C13 UNL     1      -2.232  -0.129   1.356  1.00  0.00           C  
HETATM   17  H1  UNL     1       6.481   0.241   0.190  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.400  -0.125  -1.250  1.00  0.00           H  
HETATM   19  H3  UNL     1       5.425  -1.208   0.237  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.608   1.093   1.424  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.256   1.581  -0.233  1.00  0.00           H  
HETATM   22  H6  UNL     1       0.610  -1.540  -1.260  1.00  0.00           H  
HETATM   23  H7  UNL     1      -0.051   1.256   1.998  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.285   1.495   0.757  1.00  0.00           H  
HETATM   25  H9  UNL     1       1.492   0.349   2.173  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.084  -0.396  -1.757  1.00  0.00           H  
HETATM   27  H11 UNL     1      -3.544  -0.179  -2.240  1.00  0.00           H  
HETATM   28  H12 UNL     1      -6.181  -0.338   0.276  1.00  0.00           H  
HETATM   29  H13 UNL     1      -5.797   1.283  -0.364  1.00  0.00           H  
HETATM   30  H14 UNL     1      -5.749  -0.078  -1.512  1.00  0.00           H  
HETATM   31  H15 UNL     1      -4.314   0.104   1.922  1.00  0.00           H  
HETATM   32  H16 UNL     1      -1.866  -0.112   2.383  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    8   22
CONECT    7    8
CONECT    8    9   10
CONECT    9   23   24   25
CONECT   10   11   11   16
CONECT   11   12   26
CONECT   12   13   13   27
CONECT   13   14   15
CONECT   14   28   29   30
CONECT   15   16   16   31
CONECT   16   32
END

HMDB0037492
     RDKit          3D
Ethyl methyl-p-tolylglycidate
 32 33  0  0  0  0  0  0  0  0999 V2000
    5.4901   -0.1630   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3776    0.6606    0.4142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1135    0.0581    0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636   -0.4912   -0.4939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8999   -0.4675   -1.6516 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0201   -1.0802   -0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -1.6852    0.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1354   -0.3409    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7640    0.7729    1.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3114   -0.2683    0.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8182   -0.2835   -0.9593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846   -0.1587   -1.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945   -0.0154   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5690    0.1730   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5904   -0.0045    1.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2324   -0.1293    1.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805    0.2408    0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -0.1246   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4249   -1.2083    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6079    1.0926    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2564    1.5806   -0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096   -1.5399   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0510    1.2557    1.9976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    1.4947    0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4924    0.3488    2.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -0.3963   -1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5436   -0.1786   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1806   -0.3385    0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7967    1.2828   -0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7491   -0.0781   -1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3145    0.1035    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8664   -0.1121    2.3830 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
  8  6  1  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  6 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 11 26  1  0
 12 27  1  0
 14 28  1  0
 14 29  1  0
 14 30  1  0
 15 31  1  0
 16 32  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Ethyl methyl-p-tolylglycidic acid	Generator
Ethyl 2,3-epoxy-3-P-tolylbutyrate	HMDB
Ethyl 3-methyl-3-(4-methylphenyl)oxiranecarboxylate	HMDB
Ethyl 3-methyl-3-(P-tolyl)glycidate	HMDB
Ethyl methyl-P-methylphenylglycidate	HMDB
FEMA 3757	HMDB
Ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylic acid	Generator

Chemical Formula

C₁₃H₁₆O₃

Average Molecular Weight

220.2643

Monoisotopic Molecular Weight

220.109944378

IUPAC Name

ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate

Traditional Name

ethyl 3-methyl-3-(4-methylphenyl)oxirane-2-carboxylate

CAS Registry Number

74367-97-8

SMILES

CCOC(=O)C1OC1(C)C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C13H16O3/c1-4-15-12(14)11-13(3,16-11)10-7-5-9(2)6-8-10/h5-8,11H,4H2,1-3H3

InChI Key

RJQNJKOCFCXTHZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Toluenes

Alternative Parents

Substituents

Toluene
Oxirane carboxylic acid
Oxirane carboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Oxirane
Ether
Monocarboxylic acid or derivatives
Oxacycle
Organoheterocyclic compound
Carbonyl group
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Cell membrane (HMDB: HMDB0037492)

Cellular substructure

Membrane (HMDB: HMDB0037492)

Source

Exogenous

Food

Food (HMDB: HMDB0037492)

Not Available

Nutrient (HMDB: HMDB0037492)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0037492)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	123.00 to 125.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	32.02 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	2.887 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.32 g/L	ALOGPS
logP	2.66	ALOGPS
logP	2.72	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	60.35 m³·mol⁻¹	ChemAxon
Polarizability	24.28 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]+	152.884	31661259
DarkChem	[M-H]-	151.241	31661259
DeepCCS	[M+H]+	155.392	30932474
DeepCCS	[M-H]-	153.034	30932474
DeepCCS	[M-2H]-	185.92	30932474
DeepCCS	[M+Na]+	161.486	30932474
AllCCS	[M+H]+	149.9	32859911
AllCCS	[M+H-H2O]+	145.8	32859911
AllCCS	[M+NH4]+	153.6	32859911
AllCCS	[M+Na]+	154.7	32859911
AllCCS	[M-H]-	155.5	32859911
AllCCS	[M+Na-2H]-	155.7	32859911
AllCCS	[M+HCOO]-	156.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Ethyl methyl-p-tolylglycidate	CCOC(=O)C1OC1(C)C1=CC=C(C)C=C1	2232.0	Standard polar	33892256
Ethyl methyl-p-tolylglycidate	CCOC(=O)C1OC1(C)C1=CC=C(C)C=C1	1551.6	Standard non polar	33892256
Ethyl methyl-p-tolylglycidate	CCOC(=O)C1OC1(C)C1=CC=C(C)C=C1	1628.0	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 - Ethyl methyl-p-tolylglycidate GC-MS (Non-derivatized) - 70eV, Positive	splash10-016s-4900000000-953cc5c34543d42f7df4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Ethyl methyl-p-tolylglycidate 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 - Ethyl methyl-p-tolylglycidate 10V, Positive-QTOF	splash10-00di-1490000000-caf0497e78313acd79b2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 20V, Positive-QTOF	splash10-00bd-5930000000-024d3b6559d2ed10a7f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 40V, Positive-QTOF	splash10-016r-9800000000-5f15e3d09859dc7f75d7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 10V, Negative-QTOF	splash10-014j-5950000000-da9fa995fbbe5a688401	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 20V, Negative-QTOF	splash10-00dj-6920000000-75040926400520b074c2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 40V, Negative-QTOF	splash10-0002-9400000000-f137eef35186e3206bce	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 10V, Negative-QTOF	splash10-00xr-0910000000-6bb4f08aed339852e9e4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 20V, Negative-QTOF	splash10-00yi-6900000000-044a9e32afb854e335e1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 40V, Negative-QTOF	splash10-01bc-9500000000-2de270344ca7dfd61568	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 10V, Positive-QTOF	splash10-00ba-2920000000-d8bc17ef2438eae60c18	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 20V, Positive-QTOF	splash10-014i-6910000000-02f325a28b79678612c3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Ethyl methyl-p-tolylglycidate 40V, Positive-QTOF	splash10-014l-9300000000-034c312537eeda3a438d	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

FDB016565

KNApSAcK ID

Not Available

Chemspider ID

4515093

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5362581

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1038121

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 Ethyl methyl-p-tolylglycidate (HMDB0037492)

MOL for HMDB0037492 (Ethyl methyl-p-tolylglycidate)

3D MOL for HMDB0037492 (Ethyl methyl-p-tolylglycidate)

3D SDF for HMDB0037492 (Ethyl methyl-p-tolylglycidate)

3D-SDF for HMDB0037492 (Ethyl methyl-p-tolylglycidate)

PDB for HMDB0037492 (Ethyl methyl-p-tolylglycidate)

3D PDB for HMDB0037492 (Ethyl methyl-p-tolylglycidate)

SMILES for HMDB0037492 (Ethyl methyl-p-tolylglycidate)

INCHI for HMDB0037492 (Ethyl methyl-p-tolylglycidate)

Structure for HMDB0037492 (Ethyl methyl-p-tolylglycidate)

3D Structure for HMDB0037492 (Ethyl methyl-p-tolylglycidate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra