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Showing metabocard for Phenethyl isoamyl ether (HMDB0041615)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:18:25 UTC
Update Date2023-02-21 17:28:54 UTC
HMDB IDHMDB0041615
Secondary Accession Numbers
  • HMDB41615
Metabolite Identification
Common NamePhenethyl isoamyl ether
DescriptionPhenethyl isoamyl ether 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. Phenethyl isoamyl ether is a cool, fresh, and green tasting compound. Phenethyl isoamyl ether is found, on average, in the highest concentration within beer. This could make phenethyl isoamyl ether a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Phenethyl isoamyl ether.
Structure
Data?1677000534
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041615 (Phenethyl isoamyl ether)

  Mrv1652307201900092D          

 14 14  0  0  0  0            999 V2000
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041615 (Phenethyl isoamyl ether)

HMDB0041615
     RDKit          3D
Phenethyl isoamyl ether
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.9339    0.5775    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    0.4107   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -0.3982   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462   -0.2631    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -0.4724    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    0.7856    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773    0.7366   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    0.1216    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.1440    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012   -0.9348   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828   -0.9322   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.1104   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844    1.1761    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    1.2022    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.6290    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249   -0.1206   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694    0.3841    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341    1.3861   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898   -0.2502   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   -1.4807   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    0.0015   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    0.4391    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   -1.1933    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -1.1300   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -1.0009    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    1.7940   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    0.2044   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    0.7757    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272   -0.9267    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685   -1.8053   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240   -1.7854   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    0.1008   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611    2.0067    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    2.0715    1.1965 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  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
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
M  END
Download

3D SDF for HMDB0041615 (Phenethyl isoamyl ether)

  Mrv1652307201900092D          

 14 14  0  0  0  0            999 V2000
    5.7158    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  1  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  2  0  0  0  0
 13  7  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  1  0  0  0  0
 14 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041615

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCOCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O/c1-12(2)8-10-14-11-9-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3

> <INCHI_KEY>
BHQBQWOZHYUVTL-UHFFFAOYSA-N

> <FORMULA>
C13H20O

> <MOLECULAR_WEIGHT>
192.302

> <EXACT_MASS>
192.151415264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
24.152981542560088

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-(3-methylbutoxy)ethyl]benzene

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.748601868333333

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.125029717372186

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
60.80230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[2-(3-methylbutoxy)ethyl]benzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0041615 (Phenethyl isoamyl ether)

HMDB0041615
     RDKit          3D
Phenethyl isoamyl ether
 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.9339    0.5775    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    0.4107   -0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127   -0.3982   -1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7462   -0.2631    0.9077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2881   -0.4724    0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7548    0.7856    0.2700 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773    0.7366   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    0.1216    0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.1440    0.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3012   -0.9348   -0.3128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828   -0.9322   -0.8230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4598    0.1104   -0.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9844    1.1761    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    1.2022    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2500    1.6290    0.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6249   -0.1206   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694    0.3841    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0341    1.3861   -0.4167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898   -0.2502   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4018   -1.4807   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7452    0.0015   -2.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    0.4391    1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2376   -1.1933    1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615   -1.1300   -0.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8094   -1.0009    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9157    1.7940   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7555    0.2044   -1.0465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4786    0.7757    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272   -0.9267    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6685   -1.8053   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9240   -1.7854   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    0.1008   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611    2.0067    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782    2.0715    1.1965 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  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
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 11 31  1  0
 12 32  1  0
 13 33  1  0
 14 34  1  0
M  END
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PDB for HMDB0041615 (Phenethyl isoamyl ether)

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0      10.669   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2   12                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   13                                                       
CONECT    7    5   13                                                       
CONECT    8   10   12                                                       
CONECT    9   11   13                                                       
CONECT   10    8   14                                                       
CONECT   11    9   14                                                       
CONECT   12    1    2    8                                                  
CONECT   13    6    7    9                                                  
CONECT   14   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0041615 (Phenethyl isoamyl ether)

COMPND    HMDB0041615
HETATM    1  C1  UNL     1      -4.934   0.577   0.253  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.515   0.411  -0.209  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.513  -0.398  -1.475  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.746  -0.263   0.908  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.288  -0.472   0.523  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.755   0.786   0.270  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.577   0.737  -0.094  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.460   0.122   0.963  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.858   0.144   0.417  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.301  -0.935  -0.313  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.583  -0.932  -0.823  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.460   0.110  -0.639  1.00  0.00           C  
HETATM   13  C12 UNL     1       4.984   1.176   0.097  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.710   1.202   0.619  1.00  0.00           C  
HETATM   15  H1  UNL     1      -5.250   1.629   0.064  1.00  0.00           H  
HETATM   16  H2  UNL     1      -5.625  -0.121  -0.268  1.00  0.00           H  
HETATM   17  H3  UNL     1      -5.069   0.384   1.340  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.034   1.386  -0.417  1.00  0.00           H  
HETATM   19  H5  UNL     1      -4.490  -0.250  -1.982  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.402  -1.481  -1.304  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.745   0.001  -2.174  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.744   0.439   1.768  1.00  0.00           H  
HETATM   23  H9  UNL     1      -3.238  -1.193   1.218  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.261  -1.130  -0.363  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.809  -1.001   1.349  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.916   1.794  -0.215  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.755   0.204  -1.046  1.00  0.00           H  
HETATM   28  H14 UNL     1       1.479   0.776   1.858  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.227  -0.927   1.178  1.00  0.00           H  
HETATM   30  H16 UNL     1       2.668  -1.805  -0.506  1.00  0.00           H  
HETATM   31  H17 UNL     1       4.924  -1.785  -1.396  1.00  0.00           H  
HETATM   32  H18 UNL     1       6.477   0.101  -1.050  1.00  0.00           H  
HETATM   33  H19 UNL     1       5.661   2.007   0.252  1.00  0.00           H  
HETATM   34  H20 UNL     1       3.378   2.072   1.197  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   10   10   14
CONECT   10   11   30
CONECT   11   12   12   31
CONECT   12   13   32
CONECT   13   14   14   33
CONECT   14   34
END
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SMILES for HMDB0041615 (Phenethyl isoamyl ether)

CC(C)CCOCCC1=CC=CC=C1
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INCHI for HMDB0041615 (Phenethyl isoamyl ether)

InChI=1S/C13H20O/c1-12(2)8-10-14-11-9-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-PhenylethanolHMDB
3-Methylbutyl etherHMDB
Isoamyl phenethyl etherHMDB
[2-(3-Methylbutoxy)ethyl]benzene, 9ciHMDB
Chemical FormulaC13H20O
Average Molecular Weight192.302
Monoisotopic Molecular Weight192.151415264
IUPAC Name[2-(3-methylbutoxy)ethyl]benzene
Traditional Name[2-(3-methylbutoxy)ethyl]benzene
CAS Registry Number56011-02-0
SMILES
CC(C)CCOCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C13H20O/c1-12(2)8-10-14-11-9-13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3
InChI KeyBHQBQWOZHYUVTL-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Ether
  • Dialkyl ether
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • 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 Point109.00 to 110.00 °C. @ 8.00 mm HgThe Good Scents Company Information System
Water Solubility13.49 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.009 (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 IDFDB021775
KNApSAcK IDNot Available
Chemspider ID83048
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound91978
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1019291
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.. .