6-chlorohexan-2-one

• ChemBase ID: 75123
• Molecular Formular: C6H11ClO
• Molecular Mass: 134.60394
• Monoisotopic Mass: 134.04984265
• SMILES: O=C(C)CCCCCl
• Canonical SMILES: ClCCCCC(=O)C
• InChI: InChI=1S/C6H11ClO/c1-6(8)4-2-3-5-7/h2-5H2,1H3
• InChIKey: CMDIDTNMHQUVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chlorohexan-2-one
• IUPAC Traditional name: 6-chlorohexan-2-one; 5-chlorovaleroyl
• Synonyms: 6-Chloro-2-hexanone; 6-Chloro-2-hexanone; 6-Chlorohexan-2-one; 6-氯-2-己酮

Database IDs

• CAS Number: 10226-30-9
• EC Number: 233-546-5
• MDL Number: MFCD00191625
• PubChem SID: 24873821; 162040041
• PubChem CID: 82468

CALCULATED PROPERTIES

• Acid pKa: 19.64294
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6138662
• LogD (pH = 7.4): 1.6138662
• Log P: 1.6138662
• Molar Refractivity: 35.0034 cm^3
• Polarizability: 13.691418 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85.5-86.5 °C/16 mmHg(lit.); 86°C/16mm
• Flash Point: 194 °F; 90 °C; 91°C(196°F)
• Density: 1.02; 1.02 g/mL at 25 °C(lit.)
• Refractive Index: 1.4435; n20/D 1.4435(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 95+%; 97%; 98%
• Linear Formula: Cl(CH2)4COCH3

DETAILS

Sigma Aldrich - 515442

Packaging
5 g in glass bottle