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Showing metabocard for 1-Phenylethyl isobutyrate (HMDB0037716)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:58:29 UTC
Update Date2023-02-21 17:25:59 UTC
HMDB IDHMDB0037716
Secondary Accession Numbers
  • HMDB37716
Metabolite Identification
Common Name1-Phenylethyl isobutyrate
Description1-Phenylethyl isobutyrate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 1-Phenylethyl isobutyrate is a fruity, green, and jasmin tasting compound. Based on a literature review very few articles have been published on 1-Phenylethyl isobutyrate.
Structure
Data?1677000359
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037716 (1-Phenylethyl isobutyrate)

  Mrv0541 05061309582D          

 14 14  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037716 (1-Phenylethyl isobutyrate)

HMDB0037716
     RDKit          3D
1-Phenylethyl isobutyrate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.1551    0.1309   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -0.1314    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    1.1783    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -0.4792   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -0.5220   -1.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -0.7554    0.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -1.0946   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -2.5261   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -0.1549   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    0.3353   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    1.2093   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509    1.6253    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    1.1424    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547    0.2659    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    0.6954   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561   -0.8235   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362    0.7891    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092   -0.9139    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920    1.1366    2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    1.2185    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555    2.0512    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -1.0991   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -2.7385    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -2.5916   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -3.2239   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    0.0291   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.5983   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    2.3224    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.4495    2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.1235    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  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
  3 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END
Download

3D SDF for HMDB0037716 (1-Phenylethyl isobutyrate)

  Mrv0541 05061309582D          

 14 14  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037716

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C(=O)OC(C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3

> <INCHI_KEY>
JZCCYSDOUYQZMW-UHFFFAOYSA-N

> <FORMULA>
C12H16O2

> <MOLECULAR_WEIGHT>
192.2542

> <EXACT_MASS>
192.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.552017861370476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenylethyl 2-methylpropanoate

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.3071186089999998

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0856906615741035

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
55.645600000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenylethyl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037716 (1-Phenylethyl isobutyrate)

HMDB0037716
     RDKit          3D
1-Phenylethyl isobutyrate
 30 30  0  0  0  0  0  0  0  0999 V2000
   -4.1551    0.1309   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521   -0.1314    0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704    1.1783    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639   -0.4792   -0.4606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -0.5220   -1.7120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5637   -0.7554    0.1453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6135   -1.0946   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0390   -2.5261   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -0.1549   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4939    0.3353   -1.3443 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5323    1.2093   -1.0886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509    1.6253    0.1812 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0953    1.1424    1.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547    0.2659    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7828    0.6954   -1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6561   -0.8235   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8362    0.7891    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2092   -0.9139    1.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1920    1.1366    2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5805    1.2185    1.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9555    2.0512    0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4098   -1.0991   -1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868   -2.7385    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1136   -2.5916   -0.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4959   -3.2239   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2700    0.0291   -2.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.5983   -1.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6812    2.3224    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3193    1.4495    2.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4476   -0.1235    1.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  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
  3 21  1  0
  7 22  1  0
  8 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END
Download

PDB for HMDB0037716 (1-Phenylethyl isobutyrate)

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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335   6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    9                                                            
CONECT    3   10                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   11                                                       
CONECT    8    6   11                                                       
CONECT    9    1    2   12                                                  
CONECT   10    3   11   14                                                  
CONECT   11    7    8   10                                                  
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0037716 (1-Phenylethyl isobutyrate)

COMPND    HMDB0037716
HETATM    1  C1  UNL     1      -4.155   0.131  -0.519  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.952  -0.131   0.369  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.670   1.178   1.099  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.764  -0.479  -0.461  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.851  -0.522  -1.712  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.564  -0.755   0.145  1.00  0.00           O  
HETATM    7  C5  UNL     1       0.614  -1.095  -0.573  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.039  -2.526  -0.235  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.728  -0.155  -0.286  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.494   0.335  -1.344  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.532   1.209  -1.089  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.851   1.625   0.181  1.00  0.00           C  
HETATM   13  C11 UNL     1       3.095   1.142   1.230  1.00  0.00           C  
HETATM   14  C12 UNL     1       2.055   0.266   0.969  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.783   0.695  -1.398  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.656  -0.824  -0.812  1.00  0.00           H  
HETATM   17  H3  UNL     1      -4.836   0.789   0.029  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.209  -0.914   1.085  1.00  0.00           H  
HETATM   19  H5  UNL     1      -3.192   1.137   2.060  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.581   1.219   1.305  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.955   2.051   0.477  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.410  -1.099  -1.664  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.887  -2.738   0.827  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.114  -2.592  -0.543  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.496  -3.224  -0.902  1.00  0.00           H  
HETATM   26  H12 UNL     1       2.270   0.029  -2.348  1.00  0.00           H  
HETATM   27  H13 UNL     1       4.136   1.598  -1.903  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.681   2.322   0.370  1.00  0.00           H  
HETATM   29  H15 UNL     1       3.319   1.450   2.241  1.00  0.00           H  
HETATM   30  H16 UNL     1       1.448  -0.124   1.801  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    9   22
CONECT    8   23   24   25
CONECT    9   10   10   14
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   30
END
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SMILES for HMDB0037716 (1-Phenylethyl isobutyrate)

CC(C)C(=O)OC(C)C1=CC=CC=C1
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INCHI for HMDB0037716 (1-Phenylethyl isobutyrate)

InChI=1S/C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3
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Synonyms
ValueSource
1-Phenylethyl isobutyric acidGenerator
a-Methylbenzyl isobutyrateHMDB
FEMA 2687HMDB
1-Phenylethyl 2-methylpropanoic acidGenerator
alpha-Methylbenzyl isobutyrateMeSH
Chemical FormulaC12H16O2
Average Molecular Weight192.2542
Monoisotopic Molecular Weight192.115029756
IUPAC Name1-phenylethyl 2-methylpropanoate
Traditional Name1-phenylethyl 2-methylpropanoate
CAS Registry Number7775-39-5
SMILES
CC(C)C(=O)OC(C)C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H16O2/c1-9(2)12(13)14-10(3)11-7-5-4-6-8-11/h4-10H,1-3H3
InChI KeyJZCCYSDOUYQZMW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016845
KNApSAcK IDNot Available
Chemspider ID494873
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound569214
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .