Livestock Metabolome Database: Showing metabocard for (S)-2-Methyl-1-butanol (LMDB00679)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-13 19:55:17 UTC

Update Date

2016-07-20 21:02:38 UTC

Lmdb

LMDB00679

Secondary Accession Numbers

None

Metabolite Identification

Common Name

(S)-2-Methyl-1-butanol

Description

(S)-2-Methyl-1-butanol, also known as 2-methyl butanol-1 or 2-methylbutyl alcohol, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, (S)-2-methyl-1-butanol is considered to be a fatty alcohol (S)-2-Methyl-1-butanol exists in all eukaryotes, ranging from yeast to plants to humans (S)-2-Methyl-1-butanol is a malt tasting compound (S)-2-Methyl-1-butanol is found, on average, in the highest concentration within beer and milk (cow) (S)-2-Methyl-1-butanol has also been detected, but not quantified in, several different foods, such as yams (Dioscorea), muskmelons (Cucumis melo), european cranberries (Vaccinium oxycoccos), spinaches (Spinacia oleracea), and green zucchinis (Cucurbita pepo var. cylindrica). This could make (S)-2-methyl-1-butanol a potential biomarker for the consumption of these foods (S)-2-Methyl-1-butanol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on (S)-2-Methyl-1-butanol.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl butanol-1	ChEBI
2-Methyl-1-butanol	ChEBI
2-Methyl-N-butanol	ChEBI
2-Methylbutanol	ChEBI
2-Methylbutyl alcohol	ChEBI
Active amyl alcohol	ChEBI
Active primary amyl alcohol	ChEBI
CH3CH2CH(CH3)CH2OH	ChEBI
Methyl-2-butan-1-ol	ChEBI
Primary active amyl alcohol	ChEBI
Sec-butylcarbinol	ChEBI
(+/-)-2-methyl-1-butanol	HMDB
(1)-2-Methylbutan-1-ol	HMDB
(S)-(-)-2-Methyl-1-butanol	HMDB
(S)-2-Methylbutan-1-ol	HMDB
2-Methyl-(.+/-.)-1-butanol	HMDB
2-Methyl-(2S)-1-butanol	HMDB
2-Methyl-(S)-1-butanol	HMDB
2-Methylbutan-1-ol	HMDB
D-2-METHYL-1-butanol	HMDB
DL-2-Methyl-1-butanol	HMDB
DL-2-METHYL-1-butanol, pract	HMDB
DL-Sec-butyl carbinol	HMDB
L-2-Methyl-1-butanol	HMDB
Sec-butyl carbinol	HMDB

Chemical Formula

C₅H₁₂O

Average Molecular Weight

88.1482

Monoisotopic Molecular Weight

88.088815006

IUPAC Name

2-methylbutan-1-ol

Traditional Name

2-methyl-1-butanol

CAS Registry Number

1565-80-6

SMILES

CCC(C)CO

InChI Identifier

InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3

InChI Key

QPRQEDXDYOZYLA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Primary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

primary alcohol (CHEBI:48945 )
alkyl alcohol (CHEBI:48945 )
Fatty alcohols (LMFA05000104 )
a small molecule (CPD-7033 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.24	ALOGPS
logP	1.17	ChemAxon
logS	-0.32	ALOGPS
pKa (Strongest Acidic)	17.5	ChemAxon
pKa (Strongest Basic)	-1.7	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	2	ChemAxon
Refractivity	26.61 m³·mol⁻¹	ChemAxon
Polarizability	10.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-4710deb4dee4bfd03754	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-7171709ce52ea140418d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-69d3eb6fa5d3cbace4d2	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4l-9000000000-4710deb4dee4bfd03754	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-7171709ce52ea140418d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-69d3eb6fa5d3cbace4d2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6r-9000000000-02e9885c21b53d9d6349	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0fi1-9400000000-11c9785b27e999fdfef3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-9000000000-128169279e6dbc93647d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-dc20fc6a9edf20c015c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9000000000-c22c4d3aed422eaa3d6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-9000000000-128169279e6dbc93647d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-9000000000-dc20fc6a9edf20c015c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ab9-9000000000-c22c4d3aed422eaa3d6c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-3755227e402feb51b4de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-fcef5652b712c7416e06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-52f93c4b7493a853c052	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-3755227e402feb51b4de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-fcef5652b712c7416e06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-52f93c4b7493a853c052	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-dd8f1f11d4928285c04e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-1bcbc03c82fd267687cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-aa0f0ceef51269cb75e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9000000000-ef8ab8a1e6e9f7d8ca2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fr-9000000000-fe19acc4abf9392ddb73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-266852879b8ed1e050f1	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0a4i-9000000000-354c4fb764d5125305e7	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Colostrum
Meat

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Colostrum	Detected but not Quantified	Not Applicable	Not Available	Bovine	22417363	details
Meat	Detected but not Quantified	Not Applicable	Not Available	Bovine	22417363	details