5-oxohexanenitrile

• ChemBase ID: 138072
• Molecular Formular: C6H9NO
• Molecular Mass: 111.14176
• Monoisotopic Mass: 111.06841391
• SMILES: CC(=O)CCCC#N
• Canonical SMILES: N#CCCCC(=O)C
• InChI: InChI=1S/C6H9NO/c1-6(8)4-2-3-5-7/h2-4H2,1H3
• InChIKey: AEVMBQIIZGKQRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-oxohexanenitrile
• IUPAC Traditional name: 5-oxohexanenitrile
• Synonyms: 5-Oxohexanenitrile; 5-酮基己腈

Database IDs

• CAS Number: 10412-98-3
• EC Number: 233-884-3
• MDL Number: MFCD00010671
• PubChem SID: 162232330
• PubChem CID: 82611

CALCULATED PROPERTIES

• Acid pKa: 19.316969
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4336601
• LogD (pH = 7.4): 0.4336601
• Log P: 0.4336601
• Molar Refractivity: 30.6684 cm^3
• Polarizability: 11.704166 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 108 °C; 226.4 °F

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• 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%
• Empirical Formula (Hill Notation): C6H9NO