3-(2-oxocyclohexyl)propanenitrile

• ChemBase ID: 81468
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: N#CCCC1C(=O)CCCC1
• Canonical SMILES: N#CCCC1CCCCC1=O
• InChI: InChI=1S/C9H13NO/c10-7-3-5-8-4-1-2-6-9(8)11/h8H,1-6H2
• InChIKey: SPTVCXKSSRBTMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxocyclohexyl)propanenitrile
• IUPAC Traditional name: 3-(2-oxocyclohexyl)propanenitrile
• Synonyms: 2-(β-CYANOETHYL)CYCLOHEXANONE; 2-(beta-Cyanoethyl)cyclohexanone; 2-Oxocyclohexanepropionitrile; 3-(2-oxocyclohexyl)propanenitrile; 2-Oxocyclohexane-2-propionitrile; 3-(2-Oxocyclohexyl)propionitrile; 2-(2-Cyanethyl)cyclohexanone; 2-氧环己烷丙腈; 2-氧代环己烷丙腈; 3-(2-氧代环己基)丙腈; 2-(2-氰乙基)环己酮

Database IDs

• CAS Number: 4594-78-9
• EC Number: 224-991-6
• MDL Number: MFCD00013797
• PubChem SID: 24872663; 162068587
• PubChem CID: 96223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.658025
• LogD (pH = 7.4): 1.658025
• Log P: 1.658025
• Molar Refractivity: 42.6686 cm^3
• Polarizability: 16.493587 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138-142°C/10mm
• Flash Point: 113 °C; 235.4 °F
• Density: 1.021; 1.024 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.474

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22; 20/21/22-36/37/38
• Safety Statements: 26-36/37; 36
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H312-H332-H315-H319-H335; H302-H312-H332
• GHS Precautionary statements: P280; P280H-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0%; 95+%; 99%
• Empirical Formula (Hill Notation): C9H13NO

DETAILS

Sigma Aldrich - 49157

Packaging
5 g in glass bottle