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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:46:02 UTC

Update Date

2023-02-21 17:21:25 UTC

HMDB ID

HMDB0031866

Secondary Accession Numbers

HMDB31866

Metabolite Identification

Common Name

2-Methyl-4-phenyl-2-butanol

Description

2-Methyl-4-phenyl-2-butanol 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. 2-Methyl-4-phenyl-2-butanol is a clean, fresh, and green tasting compound. Based on a literature review very few articles have been published on 2-Methyl-4-phenyl-2-butanol.

Structure

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

HMDB0031866
     RDKit          3D
2-Methyl-4-phenyl-2-butanol
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.1065   -0.6916    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -0.3996   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    0.8569   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433   -1.4598   -0.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -0.2987    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -0.0097   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.0988   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    1.3381   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    1.5218    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    0.4629    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -0.8046    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -0.9613   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -1.3640    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    0.3040    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -1.0145    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0139    0.6592   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    1.7086   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    1.2119   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -2.2857   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    0.5065    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -1.2456    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -0.8395   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    0.9646   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    2.2284   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    2.4967    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177    0.5778    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953   -1.6214    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -1.9402   -0.6099 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
M  END

HMDB0031866
     RDKit          3D
2-Methyl-4-phenyl-2-butanol
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.1065   -0.6916    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -0.3996   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    0.8569   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433   -1.4598   -0.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -0.2987    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -0.0097   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.0988   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    1.3381   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    1.5218    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    0.4629    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -0.8046    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -0.9613   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -1.3640    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    0.3040    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -1.0145    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0139    0.6592   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    1.7086   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    1.2119   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -2.2857   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    0.5065    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -1.2456    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -0.8395   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    0.9646   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    2.2284   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    2.4967    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177    0.5778    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953   -1.6214    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -1.9402   -0.6099 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
M  END

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       0.000   7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.540   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.540   6.160   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   11                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   10                                                       
CONECT    7    5   10                                                       
CONECT    8    9   10                                                       
CONECT    9    8   11                                                       
CONECT   10    6    7    8                                                  
CONECT   11    1    2    9   12                                             
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

COMPND    HMDB0031866
HETATM    1  C1  UNL     1      -3.106  -0.692   1.217  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.267  -0.400  -0.025  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.774   0.857  -0.653  1.00  0.00           C  
HETATM    4  O1  UNL     1      -2.343  -1.460  -0.929  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.826  -0.299   0.426  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.073  -0.010  -0.752  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.495   0.099  -0.365  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.987   1.338  -0.008  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.298   1.522   0.365  1.00  0.00           C  
HETATM   10  C9  UNL     1       4.162   0.463   0.390  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.701  -0.805   0.035  1.00  0.00           C  
HETATM   12  C11 UNL     1       2.378  -0.961  -0.335  1.00  0.00           C  
HETATM   13  H1  UNL     1      -2.612  -1.364   1.915  1.00  0.00           H  
HETATM   14  H2  UNL     1      -3.247   0.304   1.721  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.123  -1.015   0.907  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.014   0.659  -1.739  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.075   1.709  -0.594  1.00  0.00           H  
HETATM   18  H6  UNL     1      -3.736   1.212  -0.214  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.068  -2.286  -0.427  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.713   0.506   1.197  1.00  0.00           H  
HETATM   21  H9  UNL     1      -0.566  -1.246   0.936  1.00  0.00           H  
HETATM   22  H10 UNL     1      -0.013  -0.839  -1.476  1.00  0.00           H  
HETATM   23  H11 UNL     1      -0.243   0.965  -1.178  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.337   2.228  -0.009  1.00  0.00           H  
HETATM   25  H13 UNL     1       3.663   2.497   0.640  1.00  0.00           H  
HETATM   26  H14 UNL     1       5.218   0.578   0.684  1.00  0.00           H  
HETATM   27  H15 UNL     1       4.395  -1.621   0.062  1.00  0.00           H  
HETATM   28  H16 UNL     1       2.019  -1.940  -0.610  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    4    5
CONECT    3   16   17   18
CONECT    4   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    8   12
CONECT    8    9   24
CONECT    9   10   10   25
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   28
END

HMDB0031866
     RDKit          3D
2-Methyl-4-phenyl-2-butanol
 28 28  0  0  0  0  0  0  0  0999 V2000
   -3.1065   -0.6916    1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -0.3996   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    0.8569   -0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433   -1.4598   -0.9290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8262   -0.2987    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -0.0097   -0.7522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948    0.0988   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871    1.3381   -0.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    1.5218    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1622    0.4629    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7013   -0.8046    0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3782   -0.9613   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117   -1.3640    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2468    0.3040    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1232   -1.0145    0.9071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0139    0.6592   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751    1.7086   -0.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    1.2119   -0.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682   -2.2857   -0.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7129    0.5065    1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661   -1.2456    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -0.8395   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426    0.9646   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    2.2284   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    2.4967    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2177    0.5778    0.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3953   -1.6214    0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -1.9402   -0.6099 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
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  3 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  8 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1, 1-Dimethyl-3-phenyl-1-propanol	HMDB
1,1-Dimethyl-3-phenyl-1-propanol	HMDB
1,1-Dimethyl-3-phenylpropanol	HMDB
1,1-Dimethyl-3-phenylpropyl alcohol	HMDB
1-Propanol, 1,1-dimethyl-3-phenyl- (8ci)	HMDB
2-(2-Phenylethyl)-2-propanol	HMDB
2-Methyl-4-phenylbutan-2-ol	HMDB
2-Phenethyl-2-propanol	HMDB
a,a-Dimethylbenzenepropanol, 9ci	HMDB
alpha,alpha-Dimethyl-benzenepropanol	HMDB
alpha,alpha-Dimethyl-gamma-phenylpropyl alcohol	HMDB
alpha,alpha-Dimethylbenzenepropanol	HMDB
Benzyl-t-butanol	HMDB
Benzyl-tert-butanol	HMDB
Dimethyl phenylethyl carbinol	HMDB
Dimethylphenethylcarbinol	HMDB
Dimethylphenylethyl carbinol	HMDB
Dimethylphenylethylcarbinol	HMDB
FEMA 3629	HMDB
Imethyl phenyl ethyl carbinol	HMDB
Phenethyl dimethyl carbinol	HMDB
Phenylethyl dimethyl carbinol	HMDB
2-Methyl-4-phenyl-2-butanol	MeSH

Chemical Formula

C₁₁H₁₆O

Average Molecular Weight

164.2441

Monoisotopic Molecular Weight

164.120115134

IUPAC Name

2-methyl-4-phenylbutan-2-ol

Traditional Name

benzenepropanol, α,α-dimethyl-

CAS Registry Number

103-05-9

SMILES

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

InChI Identifier

InChI=1S/C11H16O/c1-11(2,12)9-8-10-6-4-3-5-7-10/h3-7,12H,8-9H2,1-2H3

InChI Key

YXVSKJDFNJFXAJ-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

Cellular substructure

Membrane (HMDB: HMDB0031866)
Cell membrane (HMDB: HMDB0031866)

Source

Endogenous

Endogenous (HMDB: HMDB0031866)

Exogenous

Food

Food (HMDB: HMDB0031866)

Exogenous (HMDB: HMDB0031866)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031866)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	29 - 30 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.54 g/L	ALOGPS
logP	2.9	ALOGPS
logP	2.64	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	15.39	ChemAxon
pKa (Strongest Basic)	-2.6	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	3	ChemAxon
Refractivity	51.29 m³·mol⁻¹	ChemAxon
Polarizability	19.67 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]+	137.523	31661259
DarkChem	[M-H]-	134.329	31661259
DeepCCS	[M+H]+	137.445	30932474
DeepCCS	[M-H]-	133.88	30932474
DeepCCS	[M-2H]-	171.192	30932474
DeepCCS	[M+Na]+	146.731	30932474
AllCCS	[M+H]+	134.8	32859911
AllCCS	[M+H-H2O]+	130.4	32859911
AllCCS	[M+NH4]+	138.9	32859911
AllCCS	[M+Na]+	140.1	32859911
AllCCS	[M-H]-	139.0	32859911
AllCCS	[M+Na-2H]-	140.2	32859911
AllCCS	[M+HCOO]-	141.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	5.84 minutes	32390414
Predicted by Siyang on May 30, 2022	14.6075 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.63 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	26.0 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2108.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	475.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	181.6 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	261.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	262.8 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	714.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	737.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	107.8 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1223.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	457.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1349.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	419.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	410.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	427.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	444.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-4-phenyl-2-butanol	CC(C)(O)CCC1=CC=CC=C1	1998.4	Standard polar	33892256
2-Methyl-4-phenyl-2-butanol	CC(C)(O)CCC1=CC=CC=C1	1283.3	Standard non polar	33892256
2-Methyl-4-phenyl-2-butanol	CC(C)(O)CCC1=CC=CC=C1	1292.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-4-phenyl-2-butanol,1TMS,isomer #1	CC(C)(CCC1=CC=CC=C1)O[Si](C)(C)C	1414.9	Semi standard non polar	33892256
2-Methyl-4-phenyl-2-butanol,1TBDMS,isomer #1	CC(C)(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	1648.4	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 2-Methyl-4-phenyl-2-butanol EI-B (Non-derivatized)	splash10-0537-9500000000-ad1fba1549481a617c70	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 2-Methyl-4-phenyl-2-butanol EI-B (Non-derivatized)	splash10-0537-9500000000-ad1fba1549481a617c70	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-4-phenyl-2-butanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-9100000000-502668bce8d9ebf30477	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-4-phenyl-2-butanol GC-MS (1 TMS) - 70eV, Positive	splash10-006x-9310000000-a23babc740544f5d587f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-4-phenyl-2-butanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-4-phenyl-2-butanol 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 - 2-Methyl-4-phenyl-2-butanol 10V, Positive-QTOF	splash10-0002-1900000000-c66c402ded7d57ff65cf	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 20V, Positive-QTOF	splash10-0005-5900000000-d9db5c16acf4303033d0	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 40V, Positive-QTOF	splash10-0006-9200000000-da5a870ab17e7d868a4e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 10V, Negative-QTOF	splash10-03di-0900000000-6dd5c45b346ed540c18d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 20V, Negative-QTOF	splash10-03dj-0900000000-e6894bcb650193222138	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 40V, Negative-QTOF	splash10-05bb-6900000000-433f8c3c423d56d760a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 10V, Positive-QTOF	splash10-0006-9300000000-a6f86d62301cb2bafdb9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 20V, Positive-QTOF	splash10-052f-9400000000-878bc297b0d9a21edfa5	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 40V, Positive-QTOF	splash10-05po-9400000000-8754588eb8cf1635d209	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 10V, Negative-QTOF	splash10-01ot-0900000000-27f03a729c731787976f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 20V, Negative-QTOF	splash10-03di-0900000000-cd4d0025ac9d554cd11b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-phenyl-2-butanol 40V, Negative-QTOF	splash10-004i-9500000000-c8b764b2eb9379d5abde	2021-09-23	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

FDB008550

KNApSAcK ID

Not Available

Chemspider ID

7350

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7632

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

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 2-Methyl-4-phenyl-2-butanol (HMDB0031866)

MOL for HMDB0031866 (2-Methyl-4-phenyl-2-butanol)

3D MOL for HMDB0031866 (2-Methyl-4-phenyl-2-butanol)

3D SDF for HMDB0031866 (2-Methyl-4-phenyl-2-butanol)

3D-SDF for HMDB0031866 (2-Methyl-4-phenyl-2-butanol)

PDB for HMDB0031866 (2-Methyl-4-phenyl-2-butanol)

3D PDB for HMDB0031866 (2-Methyl-4-phenyl-2-butanol)

SMILES for HMDB0031866 (2-Methyl-4-phenyl-2-butanol)

INCHI for HMDB0031866 (2-Methyl-4-phenyl-2-butanol)

Structure for HMDB0031866 (2-Methyl-4-phenyl-2-butanol)

3D Structure for HMDB0031866 (2-Methyl-4-phenyl-2-butanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra