2-Oxocyclohexanepropiononitrile

HCID 96223

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Basic information

CAS: 4594-78-9
Standard SMILES: N#CCCC1CCCCC1=O
InChIKey: SPTVCXKSSRBTMN-UHFFFAOYSA-N
Molecular formula: C9H13NO
Average molar mass: 151.21 g/mol
Monoisotopic mass: 151.09971404

Names & identifiers

Preferred name: 2-Oxocyclohexanepropiononitrile
IUPAC: 3-(2-oxocyclohexyl)propanenitrile
English name: 2-(BETA-CYANOETHYL)CYCLOHEXANONE
Molecular formula: C9H13NO
Molecular weight: 151.21

Names & synonyms

Cyclohexanepropanenitrile, 2-oxo-2-OxocyclohexanepropiononitrileEINECS 224-991-6AI3-33245NSC 60268NSC 119497RefChem:477785224-991-63-(2-Oxocyclohexyl)propanenitrile4594-78-92-(2-Cyanoethyl)cyclohexanone2-(2-Cyanethyl)cyclohexanone

Show more names

TIMTEC-BB SBB0058532-(β-cyanoethyl)cyclohexanone3-(2-Oxocyclohexyl)Propanenitr2-Oxocyclohexanepropanenitrile.2-OXOCYCLOHEXANE-2-PROPIONITRILE

2-OxocyclohexanepropionitrileMFCD000137972-Oxo-1-cyclohexanepropionitrileCyclohexanepropionitrile, 2-oxo-2-(.beta.-Cyanoethyl)cyclohexanone2-(beta-Cyanoethyl)cyclohexanone2-(b-CYANOETHYL)CYCLOHEXANONE2-Oxocyclohexanepropanenitrile

Database identifiers

CAS: 4594-78-9
PubChem CID: 96223
DTXSID: DTXSID301306751
EC Number: 224-991-6
Nikkaji: J23.552K

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 40.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 189

Physicochemical properties

Melting point: 61 · 61-62 °C
Boiling point: 138 · 138-142 °C (10 mmHg)
Density: 1.024 g/mL · 1.024 g/mL at 20 °C(lit.)
refractive index: 20 · n20/D 1.474
Flash point: 113 ℃ · 113℃
storage temp.: 2 · 2-8°C
Appearance: Colorless to light yellow Liquid
InChI: 1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h8H,1-6H2
InChIKey: SPTVCXKSSRBTMN-UHFFFAOYSA-N
SMILES: O=C1CCCCC1CCC#N
CAS DataBase Reference: 4594 · 4594-78-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H312-H332
Precautionary statements: 280 · P280
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36
RIDADR: 3276 · UN3276
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (90.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (90.7%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN3276
hs_code: 29269090
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 36
hazard_class: 6.1
Storage Class: 10 - Combustible liquids
packing_group: III
Hazard statements: H302-H312-H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Precautionary statements: P280

Chemistry & industry

Applications

Uses2-(2-Cyanethyl)cyclohexanone may be used in the synthesis of 4-keto-nona-1,9-dioic acid by reacting with hydrogen peroxide.

General Description2-(2-Cyanethyl)cyclohexanone, also known as 3-(2-oxocyclohexyl)propionitrile, is an α-substituted cyclohexanone. It reacts with BrF3(bromine trifluoride) to form the corresponding oxadecaline.