4-Methyl-2-oxopentanenitrile
Basic information
- CAS
66582-16-9- Standard SMILES
CC(C)CC(=O)C#N- InChIKey
UYCTVHPXUZNWSQ-UHFFFAOYSA-N- Molecular formula
- C6H9NO
- Average molar mass
- 111.14 g/mol
- Monoisotopic mass
- 111.06841391
Names & identifiers
- Preferred name
- 4-Methyl-2-oxopentanenitrile
- IUPAC
- 3-methylbutanoyl cyanide
- English name
- 4-methyl-2-oxopentanenitrile
- Molecular formula
- C6H9NO
- Molecular weight
- 111.14
Names & synonyms
4-Methyl-2-oxopentanenitrile66582-16-9RefChem:1071092266-413-5EINECS 266-413-53-methylbutanoyl cyanideIsovalerylcyanidSCHEMBL15987DTXSID10985177Pentanenitrile, 4-methyl-2-oxo-AKOS006282594NS00052645
Show more names
3-Methylbutyryl cyanide4-Methyl-2-oxovarelonitrile
InChI=1/C6H9NO/c1-5(2)3-6(8)4-7/h5H,3H2,1-2H
Database identifiers
- CAS
66582-16-9- PubChem CID
- 534471
- DTXSID
DTXSID10985177- EC Number
- 266-413-5
- Nikkaji
- J236.390I
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 40.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 129
Physicochemical properties
- Boiling point
- 145 · 145-149 °C
- Density
- 0.938 · 0.938±0.06 g/cm3(Predicted)
- RIDADR
- 1993 · 1993
- HazardClass
- 3.2 · 3.2
- PackingGroup
- III
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, 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 CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- 1993
- hazard_class
- 3.2
- packing_group
- III
Suppliers
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Related reactions
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Compound notes
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