ContaminantDB: 1,2-Butanediol

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:04:02 UTC

Update Date

2016-11-09 01:14:40 UTC

Accession Number

CHEM012904

Identification

Common Name

1,2-Butanediol

Class

Small Molecule

Description

A butanediol in which the two hydroxy groups are located at positions 1 and 2.

Contaminant Sources

HPV EPA Chemicals
OECD HPV Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-(Dihydroxy)butane	ChEBI
1,2-Butanediol	ChEBI
1,2-Butylene glycol	ChEBI
1,2-Dihydroxybutane	ChEBI
alpha-Butylene glycol	ChEBI
alpha-Butyleneglycol	ChEBI
Ethylethylene glycol	ChEBI
a-Butylene glycol	Generator
Α-butylene glycol	Generator
a-Butyleneglycol	Generator
Α-butyleneglycol	Generator
1,2-Butandiol	ChEBI

Chemical Formula

C₄H₁₀O₂

Average Molecular Mass

90.121 g/mol

Monoisotopic Mass

90.068 g/mol

CAS Registry Number

584-03-2

IUPAC Name

butane-1,2-diol

Traditional Name

1,2-butanediol

SMILES

CCC(O)CO

InChI Identifier

InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3

InChI Key

BMRWNKZVCUKKSR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,2-diols. These are polyols containing an alcohol group at two adjacent positions.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

1,2-diols

Alternative Parents

Substituents

Secondary alcohol
1,2-diol
Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

glycol (CHEBI:52682 )
butanediol (CHEBI:52682 )
a small molecule (CPD-12010 )

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	690 g/L	ALOGPS
logP	-0.48	ALOGPS
logP	-0.27	ChemAxon
logS	0.88	ALOGPS
pKa (Strongest Acidic)	14.27	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	23.5 m³·mol⁻¹	ChemAxon
Polarizability	9.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0733-9000000000-9ed0f7e945b40f353822	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006x-9000000000-ab8e311bd29780815ee4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05fu-9000000000-4fcee5041aff83493a9d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000000000-6d1204326df2a89250af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-56e2261f4aae459b71d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-059i-9000000000-43ba79c95afa7fc67553	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9000000000-98b390acfd0c1846bed6	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0240297

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

CPD-12010

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

1,2-Butanediol

Chemspider ID

Not Available

ChEBI ID

52682

PubChem Compound ID

11429

Kegg Compound ID

Not Available

YMDB ID

YMDB02307

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17439666

1,2-Butanediol (CHEM012904)

Structure for CHEM012904: 1,2-Butanediol