Basic information
- CAS
59121-24-3- Standard SMILES
CSCCCC#N- InChIKey
JPWPMBYFDCHLKL-UHFFFAOYSA-N- Molecular formula
- C5H9NS
- Average molar mass
- 115.2 g/mol
- Monoisotopic mass
- 115.04557046
Names & identifiers
- Preferred name
- Butanenitrile, 4-methylthio-
- IUPAC
- 4-methylsulfanylbutanenitrile
- English name
- 4-(Methylthio)butanenitrile
- Molecular formula
- C5H9NS
- Molecular weight
- 115.2
Names & synonyms
59121-24-34-(Methylsulfanyl)butanenitrile4-MethylthiobutanenitrileButanenitrile, 4-methylthio-DTXSID90207864RefChem:571293DTXCID40130355861-056-74-(methylthio)butanenitrile4-(Methylthio)butylnitrileButanenitrile, 4-(methylthio)-4-methylsulfanylbutanenitrile
Show more names
3-(Methylthio)propyl cyanideMFCD098410144-(Methylthio)butyronitrile4-Methylthiobutyl nitrile3-methylthiopropyl cyanide4-Methylthio butanenitrile4-(Methylthio)-butanonitrileSCHEMBL371401
Database identifiers
- CAS
59121-24-3- PubChem CID
- 100962
- DTXSID
DTXSID90207864- EC Number
- 861-056-7
- Nikkaji
- J121.899I
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 49.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 71.4
Physicochemical properties
- Boiling point
- 101 · 101-103 °C(Press: 13 Torr)
- Density
- 0.972 · 0.972±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- Chloroform (Soluble), Methanol (Slightly)
- form
- Oil
- color
- Clear Colourless to Pale Yellow
- Symbol(GHS)
- 7 · GHS07,GHS08,GHS05
- Signal word
- Danger
- Hazard statements
- 334 · H334-H318-H312-H315-H332-H302
- Precautionary statements
- 261 · P261-P285-P304+P341-P342+P311-P501-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P321, P330, P332+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08,GHS05
- Hazard statements
- H334-H318-H312-H315-H332-H302
- Precautionary statements
- P261-P285-P304+P341-P342+P311-P501-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P280-P305+P351+P338-P310-P261-P271-P304+P340-P312-P264-P270-P301+P312-P330-P501
Chemistry & industry
Applications
Uses4-(Methylthio)butylnitrile is a volatile compound in pickles produced by inoculated or natural fermentation.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers9 total
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
天成化工(江苏)有限公司0512-66387919 18662433356 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
嘉兴市德亿化工有限公司0573-85866609 13325730825 · [email protected]
艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]
Related reactions
1 records
Compound notes
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