Bovine Metabolome Database: Showing metabocard for 2-Butanol (BMDB0011469)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-10-03 18:18:58 UTC

Update Date

2020-04-22 15:44:43 UTC

BMDB ID

BMDB0011469

Secondary Accession Numbers

BMDB11469

Metabolite Identification

Common Name

2-Butanol

Description

2-Butanol, also known as 2-butyl alcohol or 2-hydroxybutane, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Based on a literature review very few articles have been published on 2-Butanol.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methyl-1-propanol	ChEBI
1-Methylpropyl alcohol	ChEBI
2-Butyl alcohol	ChEBI
2-Hydroxybutane	ChEBI
Butanol-2	ChEBI
Methylethylcarbinol	ChEBI
S-Butyl alcohol	ChEBI
S-Butylalkohol	ChEBI
Sec-butanol	ChEBI
Sec-butyl alcohol	ChEBI
2-Butanol	ChEBI
2-Butanol, (+)-isomer	MeSH, HMDB
2-Butanol, (-)-isomer	MeSH, HMDB
2-Butanol, lithium salt, (S)-isomer	MeSH, HMDB
2-Butanol, aluminum salt	MeSH, HMDB
2-Butanol, lithium salt, (R)-isomer	MeSH, HMDB
2-Butanol, (+-)-isomer	MeSH, HMDB
2-Butanol, lithium salt, (+-)-isomer	MeSH, HMDB

Chemical Formula

C₄H₁₀O

Average Molecular Weight

74.1216

Monoisotopic Molecular Weight

74.073164942

IUPAC Name

butan-2-ol

Traditional Name

2-butanol

CAS Registry Number

78-92-2

SMILES

CCC(C)O

InChI Identifier

InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3

InChI Key

BTANRVKWQNVYAZ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Secondary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

secondary alcohol (CHEBI:35687 )
a small molecule (CPD-326 )

Ontology

Status

Expected but not Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Liquid

Experimental Properties

Property	Value	Reference
Melting Point	-114.7 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	181 mg/mL at 25 °C	Not Available
LogP	0.61	HANSCH,C ET AL. (1995)

Predicted Properties

Property	Value	Source
logP	0.66	ALOGPS
logP	0.78	ChemAxon
logS	0.42	ALOGPS
pKa (Strongest Acidic)	17.69	ChemAxon
pKa (Strongest Basic)	-1.6	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	1	ChemAxon
Refractivity	21.95 m³·mol⁻¹	ChemAxon
Polarizability	9.07 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-69a1867b969261fbdf06	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-ccad0f1d1aa3a22b166d	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-ef7cd62aa636fe20c0eb	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-69a1867b969261fbdf06	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-ccad0f1d1aa3a22b166d	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-ef7cd62aa636fe20c0eb	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9000000000-88d60fe7c83e55440455	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00wi-9300000000-cb203a619c04be21a120	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-de5df4899287d1e83d60	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9000000000-920e6cee03b9b4c5fb07	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-fab3878f8110affe65c2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-4256cf8850659dacd159	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-196f07d2f495373b81ea	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-2e44988393496e99b51f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-4e78283c55f36c9feda2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-c325f8fdffc2a59e1d10	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-18f52ab5703ab9a7a1b0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-2aeeb231544bed908c5f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-9d972b42b1bf6cc3b0d8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-0a72cbd1fb3863ce68eb	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-0002-9000000000-771b68c9e84f9101ec6d	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer