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
Show more names
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
- Formal charge
- 0
- Complexity
- 17
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.)
- Flash point
- 135 °C · 135 °C
- storage temp.
- 30 °C · Store below +30°C.
- form
- Liquid
- pka
- 14.73 · 14.73±0.10(Predicted)
- color
- Clear colorless
- Odor
- Odorless
- PH
- 7 · 7-8 (500g/l, H2O, 20℃)
- explosive limit
- 1.95 · 1.95-18.3%(V)
- Viscosity
- 83.2 mm2/s · 83.2mm2/s
- Water Solubility
- Miscible
- Specific Heat Capacity
- 2.22 J/ · Cp(liquid): 2.22 J/(g·K), at 25℃
- Sensitive
- Hygroscopic
- BRN
- 1633445 · 1633445
- Henry's Law Constant
- 3.5 · 3.5×104 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
- Dielectric constant
- 30 · 30.0(30℃)
- Stability
- Stable. Combustible. Incompatible with strong oxidizing agents, mineral acids, acid chlorides, acid anhydrides.
- Cosmetics Ingredients Functions
- SOLVENT
- Cosmetic Ingredient Review (CIR)
- 1 · 1,4-Butanediol (110-63-4)
- InChI
- 1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2
- InChIKey
- WERYXYBDKMZEQL-UHFFFAOYSA-N
- SMILES
- OCCCCO
- LogP
- -0.88 at · -0.88 at 25℃
- Surface tension
- 45.33 mN/m · 45.33mN/m at 298.15K
- Indirect Additives used in Food Contact Substances
- 1 · 1,4-BUTYLENE GLYCOL
- CAS DataBase Reference
- 110 · 110-63-4(CAS DataBase Reference)
- FDA 21 CFR
- 175.105 · 175.105; 177.1500; 177.1630;177.1660; 177.1680; 177.2600
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 XOO2LE6G3 · 7XOO2LE6G3
- NIST Chemistry Reference
- 1 · 1,4-Butanediol(110-63-4)
- EPA Substance Registry System
- 1 · 1,4-Butanediol (110-63-4)
- Cosmetics Info
- Butylene Glycol
- UNSPSC Code
- 12352104 · 12352104
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H336
- Precautionary statements
- 261 · P261-P264-P270-P271-P301+P312-P304+P340+P312
- target organs
- Central nervous system
- Hazard Codes
- Xn
- Risk Statements
- 22 · 22-67
- Safety Statements
- 36 · 36-23-24/25
- WGK Germany
- 1 · 1
- RTECS
- 525000 · EK0525000
- Autoignition Temperature
- 698 °F · 698 °F
- TSCA
- TSCA listed
- HS Code
- 29053980 · 29053980
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 4 OralSTOT · Acute Tox. 4 OralSTOT SE 3
- Hazardous Substances Data
- 110 · 110-63-4(Hazardous Substances Data)
- Toxicity
- 50 orally · LD50 orally in Rabbit: 1525 mg/kg LD50 dermal Rabbit > 2000 mg/kg
- REACH Registrations
- Active
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36-23-24/25
- Storage Class
- 10 - Combustible liquids
- target organs
- Central nervous system
- Hazard statements
- H302-H336
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralSTOT SE 3
- Autoignition Temperature
- 698 °F
- Precautionary statements
- P261-P264-P270-P271-P301+P312-P304+P340+P312
- Hazardous Substances Data
- 110-63-4(Hazardous Substances Data)
Chemistry & industry
Applications
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).
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
Additional notes
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
Linked notes
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