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Showing metabocard for 2-Butyl-5-ethyl-4-methyloxazole (HMDB0037884)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:08:17 UTC
Update Date2023-02-21 17:26:14 UTC
HMDB IDHMDB0037884
Secondary Accession Numbers
  • HMDB37884
Metabolite Identification
Common Name2-Butyl-5-ethyl-4-methyloxazole
Description2-Butyl-5-ethyl-4-methyloxazole belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole. 2-Butyl-5-ethyl-4-methyloxazole has been detected, but not quantified in, cocoa and cocoa products and cocoa beans (Theobroma cacao). This could make 2-butyl-5-ethyl-4-methyloxazole a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Butyl-5-ethyl-4-methyloxazole.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037884 (2-Butyl-5-ethyl-4-methyloxazole)

  Mrv0541 05061310042D          

 12 12  0  0  0  0            999 V2000
   -0.1435   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for HMDB0037884 (2-Butyl-5-ethyl-4-methyloxazole)

HMDB0037884
     RDKit          3D
2-Butyl-5-ethyl-4-methyloxazole
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.4029    0.3854    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -0.8218   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -1.0057    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    0.1632   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -0.0269   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -1.0548    0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175   -0.7866   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414   -1.6569    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    0.4397   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    1.1713   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889    1.7886    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    0.8521   -0.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831    1.2226   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    0.6687    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    0.1727    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -0.7602   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -1.7215    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -1.8918   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -1.2277    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    1.1174   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    0.2582   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -1.6475   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -1.3759    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -2.7238    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491    0.5500   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.0167   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319    1.0433    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    2.6356    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551    2.2157   -0.1936 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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3D SDF for HMDB0037884 (2-Butyl-5-ethyl-4-methyloxazole)

  Mrv0541 05061310042D          

 12 12  0  0  0  0            999 V2000
   -0.1435   -2.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -2.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059   -1.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  3  1  0  0  0  0
  9  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037884

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1=NC(C)=C(CC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO/c1-4-6-7-10-11-8(3)9(5-2)12-10/h4-7H2,1-3H3

> <INCHI_KEY>
WNOQXIPJLNOPEB-UHFFFAOYSA-N

> <FORMULA>
C10H17NO

> <MOLECULAR_WEIGHT>
167.2481

> <EXACT_MASS>
167.131014171

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.807921935732818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-butyl-5-ethyl-4-methyl-1,3-oxazole

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
2.481328995333333

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.733686878975868

> <JCHEM_POLAR_SURFACE_AREA>
26.03

> <JCHEM_REFRACTIVITY>
49.3022

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butyl-5-ethyl-4-methyl-1,3-oxazole

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0037884 (2-Butyl-5-ethyl-4-methyloxazole)

HMDB0037884
     RDKit          3D
2-Butyl-5-ethyl-4-methyloxazole
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.4029    0.3854    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9062   -0.8218   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   -1.0057    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    0.1632   -0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2008   -0.0269   -0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -1.0548    0.0419 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8175   -0.7866   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9414   -1.6569    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855    0.4397   -0.7055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    1.1713   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7889    1.7886    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    0.8521   -0.8997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4831    1.2226   -0.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7848    0.6687    1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4235    0.1727    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -0.7602   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4061   -1.7215    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597   -1.8918   -0.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079   -1.2277    1.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9134    1.1174   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9197    0.2582   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7669   -1.6475   -0.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -1.3759    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6303   -2.7238    0.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8491    0.5500   -1.6286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.0167   -1.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319    1.0433    0.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    2.6356    0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7551    2.2157   -0.1936 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  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  1  0
  9 12  1  0
 12  5  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0037884 (2-Butyl-5-ethyl-4-methyloxazole)

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      -0.268  -5.595   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.894  -4.188   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.011  -2.943   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    8                                                            
CONECT    4    1    6                                                       
CONECT    5    2    9                                                       
CONECT    6    4    7                                                       
CONECT    7    6   10                                                       
CONECT    8    3    9   11                                                  
CONECT    9    5    8   12                                                  
CONECT   10    7   11   12                                                  
CONECT   11    8   10                                                       
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0037884 (2-Butyl-5-ethyl-4-methyloxazole)

COMPND    HMDB0037884
HETATM    1  C1  UNL     1       4.403   0.385   0.690  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.906  -0.822  -0.039  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.418  -1.006   0.041  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.661   0.163  -0.542  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.201  -0.027  -0.460  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.507  -1.055   0.042  1.00  0.00           N  
HETATM    7  C6  UNL     1      -1.818  -0.787  -0.100  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.941  -1.657   0.321  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.885   0.440  -0.706  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.136   1.171  -1.076  1.00  0.00           C  
HETATM   11  C10 UNL     1      -3.789   1.789   0.144  1.00  0.00           C  
HETATM   12  O1  UNL     1      -0.657   0.852  -0.900  1.00  0.00           O  
HETATM   13  H1  UNL     1       4.483   1.223  -0.040  1.00  0.00           H  
HETATM   14  H2  UNL     1       3.785   0.669   1.567  1.00  0.00           H  
HETATM   15  H3  UNL     1       5.423   0.173   1.068  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.254  -0.760  -1.090  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.406  -1.721   0.413  1.00  0.00           H  
HETATM   18  H6  UNL     1       2.160  -1.892  -0.575  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.108  -1.228   1.080  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.913   1.117  -0.061  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.920   0.258  -1.616  1.00  0.00           H  
HETATM   22  H10 UNL     1      -3.767  -1.648  -0.434  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.331  -1.376   1.334  1.00  0.00           H  
HETATM   24  H12 UNL     1      -2.630  -2.724   0.401  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.849   0.550  -1.629  1.00  0.00           H  
HETATM   26  H14 UNL     1      -2.858   2.017  -1.753  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.932   1.043   0.955  1.00  0.00           H  
HETATM   28  H16 UNL     1      -3.186   2.636   0.533  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.755   2.216  -0.194  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5   20   21
CONECT    5    6    6   12
CONECT    6    7
CONECT    7    8    9    9
CONECT    8   22   23   24
CONECT    9   10   12
CONECT   10   11   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0037884 (2-Butyl-5-ethyl-4-methyloxazole)

CCCCC1=NC(C)=C(CC)O1
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INCHI for HMDB0037884 (2-Butyl-5-ethyl-4-methyloxazole)

InChI=1S/C10H17NO/c1-4-6-7-10-11-8(3)9(5-2)12-10/h4-7H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC10H17NO
Average Molecular Weight167.2481
Monoisotopic Molecular Weight167.131014171
IUPAC Name2-butyl-5-ethyl-4-methyl-1,3-oxazole
Traditional Name2-butyl-5-ethyl-4-methyl-1,3-oxazole
CAS Registry Number84028-02-4
SMILES
CCCCC1=NC(C)=C(CC)O1
InChI Identifier
InChI=1S/C10H17NO/c1-4-6-7-10-11-8(3)9(5-2)12-10/h4-7H2,1-3H3
InChI KeyWNOQXIPJLNOPEB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 2,4,5-trisubstituted oxazoles. 2,4,5-Trisubstituted oxazoles are compounds containing an oxazole ring substituted at positions 2, 4 and 5 only. Oxazole is a five-membered aromatic heterocycle with one oxygen, one nitrogen, and three carbon atoms. Isomers include 1,2-oxazole and 1,3-oxazole.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassOxazoles
Direct Parent2,4,5-trisubstituted oxazoles
Alternative Parents
Substituents
  • 2,4,5-trisubstituted 1,3-oxazole
  • Heteroaromatic compound
  • Oxacycle
  • Azacycle
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point236 - 239 °CNot Available
Boiling Point229.00 to 230.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility34.57 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.216 (est)The Good Scents Company Information System
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 IDFDB017037
KNApSAcK IDNot Available
Chemspider ID504482
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound580388
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1117831
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.. .