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Basic information
- CAS
24621-61-2- Standard SMILES
C[C@H](O)CCO- InChIKey
PUPZLCDOIYMWBV-BYPYZUCNSA-N- Molecular formula
- C4H10O2
- Average molar mass
- 90.12 g/mol
Overview
(S)-butane-1,3-diol is a butane-1,3-diol of S-configuration. It is an enantiomer of a (R)-butane-1,3-diol.
Names & identifiers
- Preferred name
- (+)-1,3-Butanediol
- IUPAC
- (3S)-butane-1,3-diol
- English name
- (S)-(+)-1,3-BUTANEDIOL
- Molecular formula
- C4H10O2
- Molecular weight
- 90.12
Names & synonyms
(S)-butane-1,3-diol24621-61-2(3S)-butane-1,3-diol(S)-(+)-Butane-1,3-diolCHEBI:52688(+)-1,3-butanediolRefChem:407630246-363-0(S)-(+)-1,3-Butanediol1,3-Butanediol, (3S)-(S)-1,3-butanediolMFCD00064278
Show more names
(2S)-2,4-ButanediolS13BG(S)-(+)-butanediol(S)-2-HEXANOL 99+%1,3-BUTANEDIOL, (S)(3S)-1,3-Butanediol(S)-(+)-1,3-Butaneiol(S)-(+)-1,3-butyldiol
(S)-(+)-1,3-Butylene GlycolAKOS015838960CS-W016671DB02202(S)-(+)-1,3-Butanediol, 98%B1160EN300-6950561BU2
Database identifiers
- CAS
24621-61-2- PubChem CID
- 446973
- ChEBI
CHEBI:52688- EC Number
- 246-363-0
- Nikkaji
- J9.132D
Properties
Computed structural propertiesFilling in
- XLogP
- -0.4
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 28.7
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Melting Point<-50 °C
Dissociation Constants15.1 (at 25 °C)
Physicochemical properties
- Melting point
- 0.07 °C · 0.07°C (estimate)
- alpha
- 30 ° · +30.0° (c 1, ethanol)
- Boiling point
- 109 °C14 · 109 °C14 mm Hg(lit.)
- Density
- 1.005 g/mL · 1.005 g/mL at 25 °C(lit.)
- vapor density
- 3.1 · 3.1 (vs air)
- vapor pressure
- 0.06 mm · 0.06 mm Hg ( 20 °C)
- refractive index
- 20 · n20/D 1.440(lit.)
- Flash point
- 250 °F · 250 °F
- storage temp.
- Inert atmosphere,Room Temperature
- form
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)
Toxicology
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).
Safety data
- F
- 3-10
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- hs_code
- 29053920
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36-24/25
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
Chemistry & industry
Uses & manufacturing
Uses1,3-Butanediol is found in pepper (c. annuum). It is commonly used as a solvent for food flavouring agents and is a co-monomer used in certain polyurethane and polyester resins. In biology, 1,3-butanediol is used as a hypoglycaemic agent.
Applications
UsesChiral starting material.
Uses(S)-(+)-1,3-Butanediol is a chiral reagent used in organic synthesis including the total synthesis of Swinholide A, a cytotoxic agent against cancer cell lines.
Upstream & downstream products
Upstream raw materials
Suppliers86 total
北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖南韵邦生物科技股份有限公司0731-88532326 13319508186 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司
Related reactions
5 records
Compound notes
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