Basic information
- CAS
541-31-1- Standard SMILES
CC(C)CCS- InChIKey
GIJGXNFNUUFEGH-UHFFFAOYSA-N- Molecular formula
- C5H12S
- Average molar mass
- 104.22 g/mol
- Monoisotopic mass
- 104.06597138
Overview
Isopentyl mercaptan is an alkanethiol.
Names & identifiers
- Preferred name
- Isoamyl mercaptan
- IUPAC
- 3-methylbutane-1-thiol
- English name
- 3-Methyl-1-butanethiol
- Molecular formula
- C5H12S
- Molecular weight
- 104.21
Names & synonyms
3-Methyl-1-butanethiol3-Methylbutane-1-thiolIsoamyl mercaptan541-31-1Isopentyl mercaptan1-Butanethiol, 3-methyl-3-MethylbutanethiolIsopentanethiolIsoamyl sulfhydrate2-Methyl-4-butanethiolisopentylthiolMMK4SUN45E
Show more names
FEMA 3858isoamylthiol-1-butanethioLIsoamyl mercaptaneIsopentylmercaptan
EINECS 208-774-33-METHYLBUTYL MERCAPTANDTXSID3060247FEMA NO. 3858GIJGXNFNUUFEGH-UHFFFAOYSA-3-METHYLBUTANETHIOL [FHFI]RefChem:791553DTXCID7041594
Database identifiers
- CAS
541-31-1- PubChem CID
- 10925
- DTXSID
DTXSID3060247- ChEBI
CHEBI:173324- UNII
- MMK4SUN45E
- EC Number
- 208-774-3
- Nikkaji
- J8.667C
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
- 25.1
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
LogP2.670
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.831- 0.838
Flavoring AgentsEU Flavoring substances
Solubility
soluble in oil and alcohol
(in ethanol)
Boiling Point
119.00 to 120.00 °C. @ 760.00 mm Hg
118-129.5 °C
Refractive Index1.439-1.447
Physical Descriptioncolourless liquid with odour of onion or glue
Physicochemical properties
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (99.6%): 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 1422 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 1-Butanethiol, 3-methyl-
1-Butanethiol, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (99.6%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1228 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
- 16-26-36-36/37/39
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- target organs
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1-Butanethiol, 3-methyl-: ACTIVE
Applications
OccurrenceReported present in beer
Uses3-Methyl-1-butanethiol, is a versatile organic building block in the synthesis of sulfur containnig pharmaceutical compounds. It is used in the synthesis of some poly(alkylene glycol dithiophosphates) with functional groups in the S-alkyl radical, possessing long-lasting anthelminthic and antibacterial properties. It is also shown to be one of the flavor components from beef, pork, and chicken
Upstream & downstream products
Upstream raw materials
Related reactions
17 records
Compound notes
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