Basic information
- CAS
37887-04-0- Standard SMILES
CC(O)C(C)S- InChIKey
MJQWABQELVFQJL-UHFFFAOYSA-N- Molecular formula
- C4H10OS
- Average molar mass
- 106.19 g/mol
- Monoisotopic mass
- 106.04523611
Names & identifiers
- Preferred name
- 2-Mercapto-3-butanol
- IUPAC
- 3-sulfanylbutan-2-ol
- English name
- 3-Mercapto-2-butanol
- Molecular formula
- C4H10OS
- Molecular weight
- 106.19
Names & synonyms
3-Mercapto-2-butanol2-Mercapto-3-butanol2-Butanol, 3-mercapto-3-mercaptobutan-2-ol2-Hydroxy-3-butanethiol3-Hydroxy-2-butanethiolRefChem:47401754812-86-13-sulfanylbutan-2-ol(2R,3S)-3-Mercaptobutan-2-olMFCD000102713-sulanylbutan-2-ol
Show more names
3-Mercapto-2-butanol 3-Mercapto-2-butanol,mixture of isomers3-mercapto-2-butanol, mixture of isomers3-Mercapto-2-butanol(mixtureofisomers)>
SCHEMBL152116SCHEMBL6113492SCHEMBL28247893FEMA 3502DTXSID80865891CHEBI:193944(R*,S*)-2-mercapto-3-butanolAKOS015897453
Database identifiers
- CAS
37887-04-0、54812-86-1- PubChem CID
- 62087
- DTXSID
DTXSID80865891- ChEBI
CHEBI:193944- Nikkaji
- J863.633H
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 21.2 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 38
Experimental & physicochemical properties
Density1.010-1.017
Solubility
insoluble in water; miscible in alcohol and fat
(in ethanol)
Boiling Point58-60 °C (10 mm Hg)
Refractive Index1.476-1.485
Kovats Retention Index941
Physicochemical properties
- Melting point
- -100 °C · -100°C (estimate)
- Boiling point
- 59 · 59-61 °C10 mm Hg(lit.)
- Density
- 0.999 g/mL · 0.999 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.48(lit.)
- Flash point
- 143 °F · 143 °F
- form
- liquid (estimate)
- pka
- 10.57 · 10.57±0.10(Predicted)
- color
Safety & regulation
Hazard information
Regulatory Information
Chemical: 2-Butanol, 3-mercapto-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Regulatory information
Regulatory Information
Chemical: 2-Butanol, 3-mercapto-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Safety data
- wgk
- 3
- ridadr
- UN 3336 3/PG 3
- hs_code
- 2930.90.9250
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- hazard_class
- 3.2
- packing_group
- III
- Hazard statements
- H227-H315-H319
- Precautionary statements
- P210-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P370+P378-P403+P235-P501
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
UsesUsed as food flavor
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
上海利卡斯实业有限公司19821976800 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
苏州市森菲达化工有限公司
Related reactions
9 records
Compound notes
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