ContaminantDB: sec-Butyl alcohol

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:33:20 UTC

Update Date

2016-11-09 01:09:16 UTC

Accession Number

CHEM004046

Identification

Common Name

sec-Butyl alcohol

Class

Small Molecule

Description

A secondary alcohol that is butane substituted by a hydroxy group at position 2.

Contaminant Sources

Clean Air Act Chemicals
EAFUS Chemicals
FooDB Chemicals
HMDB Contaminants - Feces
HPV EPA Chemicals
IARC Carcinogens Group 3
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical 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 Mass

74.122 g/mol

Monoisotopic Mass

74.073 g/mol

CAS Registry Number

78-92-2

IUPAC Name

butan-2-ol

Traditional Name

2-butanol

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 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	195 g/L	ALOGPS
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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-69a1867b969261fbdf06	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-ccad0f1d1aa3a22b166d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-ef7cd62aa636fe20c0eb	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-69a1867b969261fbdf06	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-ccad0f1d1aa3a22b166d	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-ef7cd62aa636fe20c0eb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-056r-9000000000-88d60fe7c83e55440455	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00wi-9300000000-cb203a619c04be21a120	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, Negative	splash10-00di-9000000000-de5df4899287d1e83d60	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-9000000000-920e6cee03b9b4c5fb07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-fab3878f8110affe65c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-4256cf8850659dacd159	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-196f07d2f495373b81ea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-2e44988393496e99b51f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-4e78283c55f36c9feda2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-c325f8fdffc2a59e1d10	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-18f52ab5703ab9a7a1b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-2aeeb231544bed908c5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-9d972b42b1bf6cc3b0d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-0a72cbd1fb3863ce68eb	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0002-9000000000-771b68c9e84f9101ec6d	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum