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Showing metabocard for 5-Pentyl-3h-furan-2-one (HMDB0032463)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:56 UTC
Update Date2022-03-07 02:53:21 UTC
HMDB IDHMDB0032463
Secondary Accession Numbers
  • HMDB32463
Metabolite Identification
Common Name5-Pentyl-3h-furan-2-one
Description5-Pentyl-3h-furan-2-one belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen. Based on a literature review very few articles have been published on 5-Pentyl-3h-furan-2-one.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032463 (5-Pentyl-3h-furan-2-one)

  Mrv0541 05061306312D          

 13 13  0  0  0  0            999 V2000
    4.0760   -1.9851    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
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032463 (5-Pentyl-3h-furan-2-one)

HMDB0032463
     RDKit          3D
5-Pentyl-3h-furan-2-one
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4830   -0.7270    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -0.0922    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    0.2485   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.8888    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    0.0178    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -0.3561    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -1.1816    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -0.8668    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -1.3011    1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    0.1073   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    1.5242    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    0.0161   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -1.0868   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -1.5520    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -1.1314   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524    0.0724    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.7793    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    0.8366    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -0.6620   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083    0.9918   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    1.2943   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    1.7765    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -0.3565    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047   -0.1479   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    1.6261    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    1.8548    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    2.1768   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    0.9785   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -0.7110   -2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -1.9213   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -1.5377   -1.8965 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
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END
Download

3D SDF for HMDB0032463 (5-Pentyl-3h-furan-2-one)

  Mrv0541 05061306312D          

 13 13  0  0  0  0            999 V2000
    4.0760   -1.9851    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
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -1.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7706   -1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2857   -0.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -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
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13 10  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032463

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC\C=C1\OC(=O)C(C)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h7-9H,4-6H2,1-3H3/b10-7+

> <INCHI_KEY>
GKHOOSNEXYJMQR-JXMROGBWSA-N

> <FORMULA>
C11H18O2

> <MOLECULAR_WEIGHT>
182.2594

> <EXACT_MASS>
182.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.672386537590313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-3,4-dimethyl-5-pentylideneoxolan-2-one

> <ALOGPS_LOGP>
4.08

> <JCHEM_LOGP>
2.998057221999999

> <ALOGPS_LOGS>
-2.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.210108471745471

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
53.59340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5E)-3,4-dimethyl-5-pentylideneoxolan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032463 (5-Pentyl-3h-furan-2-one)

HMDB0032463
     RDKit          3D
5-Pentyl-3h-furan-2-one
 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4830   -0.7270    0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1935   -0.0922    0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3874    0.2485   -0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.8888    0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2735    0.0178    0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -0.3561    0.5415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -1.1816    1.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -0.8668    0.9332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -1.3011    1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944    0.1073   -0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2780    1.5242    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    0.0161   -0.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074   -1.0868   -1.7322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730   -1.5520    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3649   -1.1314   -0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524    0.0724    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.7793    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3530    0.8366    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2561   -0.6620   -0.9887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083    0.9918   -1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5841    1.2943   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3826    1.7765    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -0.3565    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8047   -0.1479   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    1.6261    1.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314    1.8548    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301    2.1768   -0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    0.9785   -1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2706   -0.7110   -2.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438   -1.9213   -1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6113   -1.5377   -1.8965 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
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  6  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 13 30  1  0
 13 31  1  0
M  END
Download

PDB for HMDB0032463 (5-Pentyl-3h-furan-2-one)

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       7.609  -3.706   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.703  -2.460   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.172  -2.621   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.267  -1.375   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.735  -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       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.290  -0.290   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6   10                                                       
CONECT    8    2    9   10                                                  
CONECT    9    3    8   11                                                  
CONECT   10    7    8   13                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0032463 (5-Pentyl-3h-furan-2-one)

COMPND    HMDB0032463
HETATM    1  C1  UNL     1       4.483  -0.727   0.422  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.193  -0.092   0.833  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.387   0.248  -0.402  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.088   0.889   0.030  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.273   0.018   0.879  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.933  -0.356   0.541  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.824  -1.182   1.248  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.139  -0.867   0.933  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.181  -1.301   1.470  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.094   0.107  -0.188  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.278   1.524   0.284  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.645   0.016  -0.689  1.00  0.00           C  
HETATM   13  C11 UNL     1      -1.607  -1.087  -1.732  1.00  0.00           C  
HETATM   14  H1  UNL     1       4.773  -1.552   1.102  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.365  -1.131  -0.604  1.00  0.00           H  
HETATM   16  H3  UNL     1       5.252   0.072   0.370  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.626  -0.779   1.486  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.353   0.837   1.409  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.256  -0.662  -0.989  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.908   0.992  -1.040  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.584   1.294  -0.842  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.383   1.776   0.665  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.648  -0.357   1.837  1.00  0.00           H  
HETATM   24  H11 UNL     1      -3.805  -0.148  -0.977  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.789   1.626   1.253  1.00  0.00           H  
HETATM   26  H13 UNL     1      -4.331   1.855   0.257  1.00  0.00           H  
HETATM   27  H14 UNL     1      -2.730   2.177  -0.445  1.00  0.00           H  
HETATM   28  H15 UNL     1      -1.390   0.978  -1.125  1.00  0.00           H  
HETATM   29  H16 UNL     1      -1.271  -0.711  -2.726  1.00  0.00           H  
HETATM   30  H17 UNL     1      -0.944  -1.921  -1.365  1.00  0.00           H  
HETATM   31  H18 UNL     1      -2.611  -1.538  -1.896  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6    6   23
CONECT    6    7   12
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   12   24
CONECT   11   25   26   27
CONECT   12   13   28
CONECT   13   29   30   31
END
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SMILES for HMDB0032463 (5-Pentyl-3h-furan-2-one)

CCCC\C=C1\OC(=O)C(C)C1C
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INCHI for HMDB0032463 (5-Pentyl-3h-furan-2-one)

InChI=1S/C11H18O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h7-9H,4-6H2,1-3H3/b10-7+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(5E)-3,4-Dimethyl-5-pentylidene-oxolan-2-oneHMDB
5-(1-Pentyl)-3H-furan-2-oneHMDB
Chemical FormulaC11H18O2
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
IUPAC Name(5E)-3,4-dimethyl-5-pentylideneoxolan-2-one
Traditional Name(5E)-3,4-dimethyl-5-pentylideneoxolan-2-one
CAS Registry Number51352-68-2
SMILES
CCCC\C=C1\OC(=O)C(C)C1C
InChI Identifier
InChI=1S/C11H18O2/c1-4-5-6-7-10-8(2)9(3)11(12)13-10/h7-9H,4-6H2,1-3H3/b10-7+
InChI KeyGKHOOSNEXYJMQR-JXMROGBWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydrofurans. These are heterocyclic compounds containing a saturated, aliphatic, five-membered ring where a carbon is replaced by an oxygen.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassTetrahydrofurans
Sub ClassNot Available
Direct ParentTetrahydrofurans
Alternative Parents
Substituents
  • Tetrahydrofuran
  • Enol ester
  • Lactone
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
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 IDFDB010041
KNApSAcK IDC00035509
Chemspider ID8031356
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9855656
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. (). EAFUS: Everything Added to Food in the United States.. .