Isovaleronitrile
Basic information
- CAS
625-28-5- Standard SMILES
CC(C)CC#N- InChIKey
QHDRKFYEGYYIIK-UHFFFAOYSA-N- Molecular formula
- C5H9N
- Average molar mass
- 83.13 g/mol
- Monoisotopic mass
- 83.07349929
Overview
Isovaleronitrile is an aliphatic nitrile that is 2-methylpropane substituted by a cyano group at position 1. It has a role as a plant metabolite. It is a volatile organic compound and an aliphatic nitrile.
Names & identifiers
- Preferred name
- Isovaleronitrile
- IUPAC
- 3-methylbutanenitrile
- English name
- 3-Methylbutanenitrile
- Molecular formula
- C5H9N
- Molecular weight
- 83.13
Names & synonyms
ISOVALERONITRILE3-Methylbutanenitrile625-28-5Butanenitrile, 3-methyl-Isoamylnitrile3-MethylbutyronitrileIsopentane nitrileDTXSID0021620N2G72X091Liso(VL)NSC-148363DTXCID901620
Show more names
iso-C4H9CNISOAMYL NITRILEIsopenmnenitrileisopentanenitrileIsovaleronitrile>Isovaleronitrile 98%
CHEBI:180667RefChem:150101210-884-1Isobutyl cyanideButyronitrile, 3-methyl-2-Methylbutane secondary mononitrile3-MethylbutylnitrileNSC 148363
Database identifiers
- CAS
625-28-5- PubChem CID
- 12244
- DTXSID
DTXSID0021620- ChEMBL
CHEMBL3186839- ChEBI
CHEBI:180667- UNII
- N2G72X091L
- EC Number
- 210-884-1
- Nikkaji
- J6.858F
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 65.3
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
LogP1.07
Physicochemical properties
- Melting point
- -100.8 °C · -100.8°C
- Boiling point
- 128 · 128-130 °C730 mm Hg(lit.)
- Density
- 0.795 g/mL · 0.795 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.393(lit.)
- Flash point
- 83 °F · 83 °F
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Liquid
- color
- Clear colorless
- Dielectric constant
- 13.3 · 13.3(23℃)
- InChI
- 1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3
- InChIKey
- QHDRKFYEGYYIIK-UHFFFAOYSA-N
- SMILES
- CC(C)CC#N
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, 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)
Aggregated GHS information provided per 50 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Butanenitrile, 3-methyl-
Isovaleronitrile: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- NY1750000
- ridadr
- UN 1992 3/PG 3
- hs_code
- 29269095
- risk_code
- 10-22-36/37/38
- Signal word
- Danger
- Symbol(GHS)
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanenitrile, 3-methyl-: INACTIVE
Applications
UsesIsovaleronitrile was used in the synthesis of a new type of nitrilase, arylacetonitrilase by Alcaligenes faecalis JM3 cells.
General DescriptionIsovaleronitrile induced Rhodococcus ATCC 39484 produced a nitrilase.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
5 records
Compound notes
Loading…