4-(Methylsulfanyl)butan-1-amine
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Basic information
- CAS
55021-77-7- Standard SMILES
CSCCCCN- InChIKey
DFOFJJHACXCMCO-UHFFFAOYSA-N- Molecular formula
- C5H13NS
- Average molar mass
- 119.23 g/mol
- Monoisotopic mass
- 119.07687059
Overview
4-methylsulfanylbutan-1-amine is an aliphatic sulfide.
Names & identifiers
- Preferred name
- 4-(Methylsulfanyl)butan-1-amine
- IUPAC
- 4-methylsulfanylbutan-1-amine
- English name
- 4-(METHYLTHIO)-1-BUTYLAMINE
- Molecular formula
- C5H13NS
- Molecular weight
- 119.23
Names & synonyms
4-(methylsulfanyl)butan-1-amineRefChem:516365832-187-755021-77-74-(METHYLTHIO)-1-BUTYLAMINE4-(methylthio)butan-1-amine1-Butanamine, 4-(methylthio)-4-methylsulfanylbutan-1-amineMFCD098410134-methylsulanylbutan-1-amineSCHEMBL371417SCHEMBL7048521
Show more names
4-(Methylthio)-1-butanamine4-Methylsulfanyl-butylamine
DTXSID70336464CHEBI:192395DFOFJJHACXCMCO-UHFFFAOYSA-N4-(Methylsulfanyl)-1-butanamine #AKOS005259801DB-071931EN300-80836G64629
Database identifiers
- CAS
55021-77-7- PubChem CID
- 533935
- DTXSID
DTXSID70336464- ChEBI
CHEBI:192395- EC Number
- 832-187-7
- Nikkaji
- J146.567H
Properties
Computed structural propertiesFilling in
- XLogP
- 0.6
- Topological polar surface area
- 51.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 31.3
Physicochemical properties
- Boiling point
- 188 · 188-190°C
- solubility
- soluble in Chloroform, Methanol
- form
- Oil
- color
- Pale Yellow to Light Brown
- CAS DataBase Reference
- 55021 · 55021-77-7
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314-H335-H227
- Precautionary statements
- 210 · P210-P280-P370+P378-P403+P235-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
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
H227 (100%): Combustible liquid [Warning Flammable liquids]
P210, P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H314-H335-H227
- Precautionary statements
- P210-P280-P370+P378-P403+P235-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Chemistry & industry
Applications
Uses4-(Methylthio)-1-butylamine is used in the synthesis of sulforaphane and related isothiocyanates.
Upstream & downstream products
Upstream raw materials
Additional notes
DefinitionChEBI: 4-methylsulfanylbutan-1-amine is an aliphatic sulfide.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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