CAS 110-63-4|1,4-Butanediol|butanediol|butane-1,4-diol|1,4-butanediol|1,4-Butanediol solution|Additive Screening Solution 04/Fluka kit no 78374|1,4-Butylene glycol|Tetramethylene 1,4-diol|1,4-Butane...

General Information

Structure

Molecular Formula

C₄H₁₀O₂

Molecular Mass

90.121

Exact Mass

90.06807956

Charge

InChI

InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2

InChIKey

WERYXYBDKMZEQL-UHFFFAOYSA-N

Canonic Smiles

OCCCCO

Isomeric Smiles

OCCCCO

Calculated Properties

JChem

LogD (pH = 7.4)

-0.63

LogD (pH = 5.5)

-0.63

Log P

-0.63

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

15.67

Polar Surface Area

40.46

Polarizability

10.16

Molar Refractivity

24.06

LOG S

0.98

Data Source

Names and Identifiers

Synonyms

1,4-ButanediolTetramethylene 1,4-diol1,4-Butanediol solution1,4-Butanediol 4 M solution1,4-Tetramethylene glycol1,4-BUTANEDIOL, CERTIFIED GRADEAdditive Screening Solution 04/Fluka kit no 783741,4-Dihdyroxybutane1,4-Butylene glycolButane-1,4-diol1,4-丁二醇丁撑二醇1,4-二羟基丁烷Tetramethylene glycol1,4-Butanedioltetramethylene 1,4-dioltetramethylene glycol1,4-dihydroxybutanebutane-1,4-diol1,4-tetramethylene glycol1,4-BUTANEDIOLHO(CH2)4OH1,4-BD1,4-butylene glycolHOCH2CH2CH2CH2OH

IUPAC name

butane-1,4-diol

IUPAC Traditional name

butanediol 1,4-butanediol

Names and Identifiers

Registration numbers

Properties

Related Proteins

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

DrugBank

DB01955

Drug Groups

experimental

References

• Satta R, Dimitrijevic N, Manev H: Drosophila metabolize 1,4-butanediol into gamma-hydroxybutyric acid in vivo. Eur J Pharmacol. 2003 Jul 25;473(2-3):149-52. [Pubmed]

• Zvosec DL, Smith SW, McCutcheon JR, Spillane J, Hall BJ, Peacock EA: Adverse events, including death, associated with the use of 1,4-butanediol. N Engl J Med. 2001 Jan 11;344(2):87-94. [Pubmed]

• Poldrugo F, Snead OC 3rd: 1,4 Butanediol, gamma-hydroxybutyric acid and ethanol: relationships and interactions. Neuropharmacology. 1984 Jan;23(1):109-113. [Pubmed]

External Links

• [Wikipedia]

Wikipedia

1,4-Butanediol

Sigma Aldrich

240559

Packaging
100 g in poly bottle
2 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

493732

Packaging
1, 3 L in poly bottle
18 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

ChEBI

CHEBI:41189

A butanediol that is butane in which one hydrogen of each of the methyl groups is substituted by a hydroxy group. A colourless, water-miscible, viscous liquid at room temperature (m.p. 16degreeC) with a high boiling point (230degreeC), it is mainly used for the production of other organic chemicals, particularly the solvent oxolane (also known as tetrahydrofuran or THF).

Molecule Details

References

PubChem Literature

From Data Sources

• Satta R, Dimitrijevic N, Manev H: Drosophila metabolize 1,4-butanediol into gamma-hydroxybutyric acid in vivo. Eur J Pharmacol. 2003 Jul 25;473(2-3):149-52. Pubmed

• Zvosec DL, Smith SW, McCutcheon JR, Spillane J, Hall BJ, Peacock EA: Adverse events, including death, associated with the use of 1,4-butanediol. N Engl J Med. 2001 Jan 11;344(2):87-94. Pubmed

• Poldrugo F, Snead OC 3rd: 1,4 Butanediol, gamma-hydroxybutyric acid and ethanol: relationships and interactions. Neuropharmacology. 1984 Jan;23(1):109-113. Pubmed

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

Synonyms

IUPAC name

butane-1,4-diol

IUPAC Traditional name

butanediol 1,4-butanediol

Molecule Details

DrugBank

DB01955

Drug Groups

experimental

References

• Satta R, Dimitrijevic N, Manev H: Drosophila metabolize 1,4-butanediol into gamma-hydroxybutyric acid in vivo. Eur J Pharmacol. 2003 Jul 25;473(2-3):149-52. [Pubmed]

• Zvosec DL, Smith SW, McCutcheon JR, Spillane J, Hall BJ, Peacock EA: Adverse events, including death, associated with the use of 1,4-butanediol. N Engl J Med. 2001 Jan 11;344(2):87-94. [Pubmed]

• Poldrugo F, Snead OC 3rd: 1,4 Butanediol, gamma-hydroxybutyric acid and ethanol: relationships and interactions. Neuropharmacology. 1984 Jan;23(1):109-113. [Pubmed]

External Links

• [Wikipedia]

Wikipedia

1,4-Butanediol

Sigma Aldrich

240559

Packaging
100 g in poly bottle
2 g in glass bottle
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

493732

Packaging
1, 3 L in poly bottle
18 L in steel drum
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC

ChEBI

CHEBI:41189

References

PubChem Literature

From Data Sources

• Satta R, Dimitrijevic N, Manev H: Drosophila metabolize 1,4-butanediol into gamma-hydroxybutyric acid in vivo. Eur J Pharmacol. 2003 Jul 25;473(2-3):149-52. Pubmed

• Zvosec DL, Smith SW, McCutcheon JR, Spillane J, Hall BJ, Peacock EA: Adverse events, including death, associated with the use of 1,4-butanediol. N Engl J Med. 2001 Jan 11;344(2):87-94. Pubmed

• Poldrugo F, Snead OC 3rd: 1,4 Butanediol, gamma-hydroxybutyric acid and ethanol: relationships and interactions. Neuropharmacology. 1984 Jan;23(1):109-113. Pubmed

Bioactivity

PubChem BioAssay

Properties

Molecule

ID:1722