1,4-Butanediol

HCID 8064CAS 110-63-4

Basic information

Standard SMILES
OCCCCO
InChIKey
WERYXYBDKMZEQL-UHFFFAOYSA-N
Molecular formula
C4H10O2
Average molar mass
90.12 g/mol
Monoisotopic mass
90.06807956

Names & identifiers

Preferred name
1,4-Butanediol
IUPAC
butane-1,4-diol
English name
1,4-Butanediol
Molecular formula
C4H10O2
Molecular weight
90.12

Names & synonyms

1,4-BUTANEDIOLButane-1,4-diol110-63-4Tetramethylene glycol1,4-Butylene glycol1,4-Dihydroxybutane1,4-Tetramethylene glycolSucol BTetramethylene 1,4-diolDIOL 14B1,4-BDAgrisynth B1D
Show more names
BDOButanediol1,4-Butandiol1,4-Butylenesucolb
DTXSID20246667XOO2LE6G3NSC-406696DTXCID804666CHEBI:41189RefChem:6711203-786-5615-930-8

Database identifiers

CAS
110-63-4、732189-03-6
PubChem CID
8064
DTXSID
DTXSID2024666
ChEMBL
CHEMBL171623
ChEBI
CHEBI:41189
UNII
7XOO2LE6G3
EC Number
203-786-5、615-930-8
Nikkaji
J5.097K

Properties

Computed structural properties

XLogP
-0.8
Topological polar surface area
40.5 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
2
Rotatable bonds
3
Heavy atoms
6

Physicochemical properties

Melting point
16 °C · 16 °C (lit.)
Boiling point
230 °C · 230 °C (lit.)
Density
1.017 g/mL · 1.017 g/mL at 25 °C (lit.)
vapor density
3.1 · 3.1 (vs air)
vapor pressure
0.1 hPa · <0.1 hPa (20 °C)
refractive index
20 · n20/D 1.445(lit.)

Safety & regulation

Safety data

wgk
1
tsca
TSCA listed
rtecs
EK0525000
hs_code
29053980
Toxicity
LD50 orally in Rabbit: 1525 mg/kg LD50 dermal Rabbit > 2000 mg/kg
risk_code
22-67

Chemistry & industry

Applications · 4 items

UsesButanediol and its derivatives is used in a broad spectrum of applications in the chemical industry; amongst others in the manufacturing of technical plastics, polyurethanes, solvents, electronic chemicals and elastic fibres. 1,4-Butanediol is used in the synthesis of epothilones, a new class of cancer drugs. Also used in the stereoselective synthesis of (-)-Brevisamide. 1,4-Butanediol's largest use is within tetrahydrofuran (THF) production, used to make polytetramethylene ether glycol, which goes mainly into spandex fibers, urethane elastomers, and copolyester ethers. It is commonly used as a solvent in the chemical industry to manufacture gamma-butyrolactone and elastic fibers like spandex. It is used as a cross-linking agent for thermoplastic urethanes, polyester plasticizers, paints and coatings. It undergoes dehydration in the presence of phosphoric acid yielded teterahydrofuran, which is an important solvent used for various applications. It acts an intermediate and is used to manufacture polytetramethylene ether glycol (PTMEG), polybutylene terephthalate (PBT) and polyurethane (PU). It finds application as an industrial cleaner and a glue remover. 1,4-butanediol is also used as a plasticiser (e.g. in polyesters and cellulosics), as a carrier solvent in printing ink, a cleaning agent, an adhesive (in leather, plastics, polyester laminates and polyurethane footwear), in agricultural and veterinary chemicals and in coatings (in paints, varnishes and films).

Usesbutylene glycol is a solvent with good antimicrobial action. It enhances the preservative activity of parabens. Butylene glycol also serves as a humectant and viscosity controller, and to mask odor.

Uses1,4-Butanediol is used to produce polybutyleneterephthalate, a thermoplastic polyester;and in making tetrahydrofuran, butyrolactones,and polymeric plasticizers.

General DescriptionOdorless colorless liquid or solid (depending upon temperature).

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
广州纳珑化工有限公司13192879270; 13192879270 · [email protected]
Additional notes · 1 item

DefinitionChEBI: Butane-1,4-diol is 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. 16℃) with a high boiling point (230℃), it is mainly used for the production of other organic chemicals, particularly the solvent oxolane (also known as tetrahydrofuran or THF). It has a role as a neurotoxin, a protic solvent and a prodrug. It is a butanediol and a glycol.

Related reactions

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