2-Methyl-1-butanethiol
Basic information
- CAS
1878-18-8- Standard SMILES
CCC(C)CS- InChIKey
WGQKBCSACFQGQY-UHFFFAOYSA-N- Molecular formula
- C5H12S
- Average molar mass
- 104.22 g/mol
- Monoisotopic mass
- 104.06597138
Overview
2-Methyl-1-butanethiol is an alkanethiol.
Names & identifiers
- Preferred name
- 2-Methyl-1-butanethiol
- IUPAC
- 2-methylbutane-1-thiol
- English name
- 2-Methyl-1-butanethiol
- Molecular formula
- C5H12S
- Molecular weight
- 104.21
Names & synonyms
2-Methyl-1-butanethiol1878-18-82-Methylbutane-1-thiol1-Butanethiol, 2-methyl-FEMA No. 33032-methyl-1-butane thiol1-mercapto-2-methylbutane8ZRO873BR6EINECS 217-515-3DTXSID508627712-METHYL-1-BUTANETHIOL [FHFI]RefChem:474898
Show more names
FEMA 3303T-AMYLMERCAPTANCH3CH2CH(CH3)CH2SH2-methyl-1-butanethio2-methyl-butane-1-thiol
DTXCID60811492(+-)-2-METHYL-1-BUTANETHIOL217-515-32-Methylbutyl mercaptanMFCD000048832-MethylbutanethiolUNII-8ZRO873BR62-methyl-butanethiol
Database identifiers
- CAS
1878-18-8- PubChem CID
- 15877
- DTXSID
DTXSID50862771- ChEBI
CHEBI:173326- UNII
- 8ZRO873BR6
- EC Number
- 217-515-3
- Nikkaji
- J44.080I
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 27.1
Experimental & physicochemical properties
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.842-0.847
Flavoring AgentsEU Flavoring substances
Solubility(in ethanol)
Boiling Point
116.00 to 118.00 °C. @ 760.00 mm Hg
116-118 °C
Refractive Index1.439-1.449
Physical Descriptioncolourless liquid with disagreeable odour
Physicochemical properties
- Melting point
- -109.95 °C · -109.95°C (estimate)
- Boiling point
- 116 · 116-117 °C(lit.)
- Density
- 0.848 g/mL · 0.848 g/mL at 25 °C(lit.)
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
Danger
H225 (11.1%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1446 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1-Butanethiol, 2-methyl-
1-Butanethiol, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 2 (11.1%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1111 3/PG 2
- hs_code
- 29309090
- risk_code
- 11-36/37/38-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xi,Xn
- safety_code
- 16-26-33-36/37/39
- hazard_class
- 3
- packing_group
- II
- Hazard statements
- H315-H319-H225
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information1-Butanethiol, 2-methyl-: ACTIVE
Applications
DescriptionPrepared from 2-methyl-1-butyl isothiourea picrate by conversion to bis [(s)-2-methylbutyl] disulfide, followed by reduction to the corresponding thiol, using sodium metal in liquid ammonia.
OccurrenceReported as occurring in the petroleum fraction boiling between 111 and 150°C; also in cooked beef.
Uses2-Methyl-1-butanethiol is a thiol with antiinflammatory properties.
Preparation methods
PreparationFrom 2-methyl-1-butyl isothiourea picrate by conversion to bis [(s)-2-methylbutyl] disulfide, followed by reduction to the corresponding thiol, using sodium metal in liquid ammonia.
Upstream & downstream products
Upstream raw materials
Additional notes
Suppliers
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Related reactions
4 records
Compound notes
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