Basic information
- CAS
4468-47-7- Standard SMILES
CC(=O)C(C)C#N- InChIKey
AMQCWPDDXYOEER-UHFFFAOYSA-N- Molecular formula
- C5H7NO
- Average molar mass
- 97.12 g/mol
- Monoisotopic mass
- 97.05276384
Overview
3-cyano-2-butanone is a methyl ketone that is butan-2-one substituted by a cyano group at position 3. It has a role as a metabolite. It is a nitrile and a methyl ketone. It is functionally related to a butan-2-one.
Names & identifiers
- Preferred name
- 2-Methyl-3-oxobutanenitrile
- IUPAC
- 2-methyl-3-oxobutanenitrile
- English name
- 2-Cyano-3-butanone
- Molecular formula
- C5H7NO
- Molecular weight
- 97.12
Names & synonyms
2-Methyl-3-oxobutanenitrile4468-47-7DTXSID40336870RefChem:475395DTXCID80287958858-627-83-CYANO-2-BUTANONEMFCD067976313-cyanobutan-2-one2-Methyl-3-keto-butyronitrile2-CYANO-3-BUTANONE2-Methyl-3-oxobutyronitrile
Show more names
α-AcetylpropionitrileButanenitrile, 2-methyl-3-oxo-2-METHYL-3-OXOBUTANENITRILE 2-CYANO-3-BUTANONE
2-methyl-3-oxo-butyronitrileSCHEMBL7324952-Methyl-3-oxobutanenitrile #CHEBI:87599EAA468472-methyl-3-oxidanylidene-butanenitrileAKOS009354701DB-356158
Database identifiers
- CAS
4468-47-7- PubChem CID
- 536905
- DTXSID
DTXSID40336870- ChEBI
CHEBI:87599- EC Number
- 858-627-8
- Nikkaji
- J38.348A
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 119
Physicochemical properties
- Boiling point
- 182 · 182-184 °C(Press: 745 Torr)
- Density
- 0.9794 g/cm3 · 0.9794 g/cm3
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H226-H335-H332-H315-H302-H312
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312
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
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, 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. 3 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- Hazard statements
- H319-H226-H335-H332-H315-H302-H312
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P280-P302+P352-P312-P322-P363-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312
Chemistry & industry
Applications
Uses2-Methyl-3-oxobutanenitrileis used in the preparation of (benzimidazolyl)methylbiphenylsulfonamide derivatives, which exhibit antihypertensive activity as dual angiotensin II/endothelin A receptor antagonists.
Suppliers11 total
苏州莱忆科生物科技有限公司13771999217 13771999217 · [email protected]
上海卡洛化学有限公司21-33526724 18930996265 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
成都佶安特生物医药科技有限公司请加QQ询价,电话不报价 · [email protected]
成都赛诺宁科技有限公司28-87999436 02887999436 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
成都同创源医药科技有限公司028-83379370 13880556291 · [email protected]
上海万千化工有限公司18796480002 18796480002 · [email protected]
济南尚博生物科技有限公司+8615866703830 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
Additional notes
Related reactions
4 records
Compound notes
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