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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:45:05 UTC

Update Date

2023-02-21 17:21:16 UTC

HMDB ID

HMDB0031731

Secondary Accession Numbers

HMDB31731

Metabolite Identification

Common Name

3-Methyl-1-phenyl-3-pentanol

Description

3-Methyl-1-phenyl-3-pentanol, also known as 1-phenyl-3-methyl-3-pentanol, 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. 3-Methyl-1-phenyl-3-pentanol is a sweet, anisic, and cayloxol tasting compound. Based on a literature review a significant number of articles have been published on 3-Methyl-1-phenyl-3-pentanol.

Structure

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

HMDB0031731
     RDKit          3D
3-Methyl-1-phenyl-3-pentanol
 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.7010   -1.5060    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -0.4807   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941    0.8187    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    1.7558   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790    1.4348    0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    0.6306    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981    0.0610   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -0.1619   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -1.3978    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625   -1.7223    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -0.8000    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    0.4348    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.7389   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -1.2257    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -1.7291    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -2.4425    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -0.9178   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694   -0.2823   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    2.5155   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    1.2185   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    2.3190   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573    2.3001    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    1.6275    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -0.0310    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    0.8122   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -0.9028   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314   -2.1566    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -2.6954    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -1.0754    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094    1.1608    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    1.6992   -0.6677 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
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
M  END

HMDB0031731
     RDKit          3D
3-Methyl-1-phenyl-3-pentanol
 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.7010   -1.5060    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -0.4807   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941    0.8187    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    1.7558   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790    1.4348    0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    0.6306    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981    0.0610   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -0.1619   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -1.3978    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625   -1.7223    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -0.8000    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    0.4348    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.7389   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -1.2257    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -1.7291    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -2.4425    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -0.9178   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694   -0.2823   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    2.5155   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    1.2185   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    2.3190   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573    2.3001    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    1.6275    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -0.0310    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    0.8122   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -0.9028   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314   -2.1566    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -2.6954    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -1.0754    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094    1.1608    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    1.6992   -0.6677 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
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.620  -0.688   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.997  -1.377   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.860  -3.030   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.482  -3.581   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.757  -2.617   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.757  -1.101   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.997   0.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.997   1.377   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.895   2.341   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.997   3.581   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.344   3.581   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.860   3.305   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.344   1.514   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   13                                             
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11                                                            
CONECT   13    9                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0031731
HETATM    1  C1  UNL     1      -2.701  -1.506   0.657  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.614  -0.481  -0.442  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.994   0.819   0.014  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.961   1.756  -1.165  1.00  0.00           C  
HETATM    5  O1  UNL     1      -2.779   1.435   0.995  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.588   0.631   0.538  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.298   0.061  -0.524  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.678  -0.162  -0.134  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.005  -1.398   0.413  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.263  -1.722   0.816  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.283  -0.800   0.688  1.00  0.00           C  
HETATM   12  C11 UNL     1       3.990   0.435   0.149  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.707   0.739  -0.251  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.472  -1.226   1.421  1.00  0.00           H  
HETATM   15  H2  UNL     1      -1.721  -1.729   1.126  1.00  0.00           H  
HETATM   16  H3  UNL     1      -3.075  -2.443   0.195  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.113  -0.918  -1.308  1.00  0.00           H  
HETATM   18  H5  UNL     1      -3.669  -0.282  -0.763  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.142   2.515  -1.062  1.00  0.00           H  
HETATM   20  H7  UNL     1      -1.762   1.219  -2.120  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.895   2.319  -1.294  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.357   2.300   1.196  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.248   1.628   0.884  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.632  -0.031   1.428  1.00  0.00           H  
HETATM   25  H12 UNL     1       0.304   0.812  -1.369  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.126  -0.903  -0.872  1.00  0.00           H  
HETATM   27  H14 UNL     1       1.231  -2.157   0.533  1.00  0.00           H  
HETATM   28  H15 UNL     1       3.505  -2.695   1.243  1.00  0.00           H  
HETATM   29  H16 UNL     1       5.284  -1.075   1.015  1.00  0.00           H  
HETATM   30  H17 UNL     1       4.809   1.161   0.052  1.00  0.00           H  
HETATM   31  H18 UNL     1       2.491   1.699  -0.668  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    5    6
CONECT    4   19   20   21
CONECT    5   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9    9   13
CONECT    9   10   27
CONECT   10   11   11   28
CONECT   11   12   29
CONECT   12   13   13   30
CONECT   13   31
END

HMDB0031731
     RDKit          3D
3-Methyl-1-phenyl-3-pentanol
 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.7010   -1.5060    0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135   -0.4807   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9941    0.8187    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9606    1.7558   -1.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7790    1.4348    0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880    0.6306    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2981    0.0610   -0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6779   -0.1619   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0054   -1.3978    0.4131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625   -1.7223    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2826   -0.8000    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    0.4348    0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.7389   -0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4724   -1.2257    1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207   -1.7291    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0750   -2.4425    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1131   -0.9178   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694   -0.2823   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422    2.5155   -1.0615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618    1.2185   -2.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    2.3190   -1.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573    2.3001    1.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2484    1.6275    0.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6316   -0.0310    1.4283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3041    0.8122   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264   -0.9028   -0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314   -2.1566    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5054   -2.6954    1.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2843   -1.0754    1.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8094    1.1608    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    1.6992   -0.6677 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
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  4 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Phenyl-3-methyl-3-pentanol	MeSH
a-Ethyl-a-methylbenzenepropanol	HMDB
Ethylmethylphenethylcarbinol	HMDB
FEMA 2883	HMDB

Chemical Formula

C₁₂H₁₈O

Average Molecular Weight

178.2707

Monoisotopic Molecular Weight

178.135765198

IUPAC Name

3-methyl-1-phenylpentan-3-ol

Traditional Name

3-methyl-1-phenylpentan-3-ol

CAS Registry Number

10415-87-9

SMILES

CCC(C)(O)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3

InChI Key

AEJRTNBCFUOSEM-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Organoleptic effect

Taste

Sweet

Odor

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031731)
Cell membrane (HMDB: HMDB0031731)

Source

Exogenous

Food

Food (HMDB: HMDB0031731)

Exogenous (HMDB: HMDB0031731)

Endogenous

Endogenous (HMDB: HMDB0031731)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031731)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	112.00 to 112.50 °C. @ 0.80 mm Hg	The Good Scents Company Information System
Water Solubility	0 slightly	The Good Scents Company Information System
LogP	3.052 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.23 g/L	ALOGPS
logP	3.45	ALOGPS
logP	3.16	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	15.06	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.81 m³·mol⁻¹	ChemAxon
Polarizability	21.63 Å³	ChemAxon
Number of Rings	1	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]+	142.839	31661259
DarkChem	[M-H]-	139.409	31661259
DeepCCS	[M+H]+	141.251	30932474
DeepCCS	[M-H]-	137.964	30932474
DeepCCS	[M-2H]-	174.991	30932474
DeepCCS	[M+Na]+	150.529	30932474
AllCCS	[M+H]+	140.7	32859911
AllCCS	[M+H-H2O]+	136.4	32859911
AllCCS	[M+NH4]+	144.6	32859911
AllCCS	[M+Na]+	145.8	32859911
AllCCS	[M-H]-	145.7	32859911
AllCCS	[M+Na-2H]-	146.8	32859911
AllCCS	[M+HCOO]-	148.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Methyl-1-phenyl-3-pentanol	CCC(C)(O)CCC1=CC=CC=C1	2048.7	Standard polar	33892256
3-Methyl-1-phenyl-3-pentanol	CCC(C)(O)CCC1=CC=CC=C1	1400.4	Standard non polar	33892256
3-Methyl-1-phenyl-3-pentanol	CCC(C)(O)CCC1=CC=CC=C1	1410.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3-Methyl-1-phenyl-3-pentanol,1TMS,isomer #1	CCC(C)(CCC1=CC=CC=C1)O[Si](C)(C)C	1510.9	Semi standard non polar	33892256
3-Methyl-1-phenyl-3-pentanol,1TBDMS,isomer #1	CCC(C)(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	1749.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3-Methyl-1-phenyl-3-pentanol EI-B (Non-derivatized)	splash10-006x-9400000000-d1d3d5961d99b1b39b86	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3-Methyl-1-phenyl-3-pentanol EI-B (Non-derivatized)	splash10-006x-9400000000-d1d3d5961d99b1b39b86	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-1-phenyl-3-pentanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-92fe3afd252cb7649c49	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-1-phenyl-3-pentanol GC-MS (1 TMS) - 70eV, Positive	splash10-0076-9420000000-d1490a177ca88944c6c3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-1-phenyl-3-pentanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 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 - 3-Methyl-1-phenyl-3-pentanol 10V, Positive-QTOF	splash10-03fr-2900000000-e21e49a7a9e9dfd918a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 20V, Positive-QTOF	splash10-06tf-9600000000-aec5d7c091c5ce0dd666	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 40V, Positive-QTOF	splash10-0006-9100000000-a6fc8a67d06ef2836151	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 10V, Negative-QTOF	splash10-004i-0900000000-6b18c0a186fa8aa9764c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 20V, Negative-QTOF	splash10-056r-0900000000-afae7f68984e27fa50ca	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 40V, Negative-QTOF	splash10-0cnl-9400000000-e745a15b5a77725fd13c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 10V, Negative-QTOF	splash10-004i-0900000000-1c420c1b8167732abdd0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 20V, Negative-QTOF	splash10-054o-9800000000-0c37fffb2ce0e2a5c34d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 40V, Negative-QTOF	splash10-002f-9100000000-4f44e40fa24a91855456	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 10V, Positive-QTOF	splash10-0006-9300000000-1eeb8798672819b2e6ce	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 20V, Positive-QTOF	splash10-0a4l-9600000000-f66754af14d509f2a768	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Methyl-1-phenyl-3-pentanol 40V, Positive-QTOF	splash10-054o-9200000000-74c4616f88c3da51d2e9	2021-09-24	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX 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

FDB008397

KNApSAcK ID

Not Available

Chemspider ID

55436

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61516

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1001881

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 3-Methyl-1-phenyl-3-pentanol (HMDB0031731)

MOL for HMDB0031731 (3-Methyl-1-phenyl-3-pentanol)

3D MOL for HMDB0031731 (3-Methyl-1-phenyl-3-pentanol)

3D SDF for HMDB0031731 (3-Methyl-1-phenyl-3-pentanol)

3D-SDF for HMDB0031731 (3-Methyl-1-phenyl-3-pentanol)

PDB for HMDB0031731 (3-Methyl-1-phenyl-3-pentanol)

3D PDB for HMDB0031731 (3-Methyl-1-phenyl-3-pentanol)

SMILES for HMDB0031731 (3-Methyl-1-phenyl-3-pentanol)

INCHI for HMDB0031731 (3-Methyl-1-phenyl-3-pentanol)

Structure for HMDB0031731 (3-Methyl-1-phenyl-3-pentanol)

3D Structure for HMDB0031731 (3-Methyl-1-phenyl-3-pentanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra