(2R)-6-chlorohexan-2-yl acetate

• ChemBase ID: 145290
• Molecular Formular: C8H15ClO2
• Molecular Mass: 178.6565
• Monoisotopic Mass: 178.0760574
• SMILES: C[C@H](CCCCCl)OC(=O)C
• Canonical SMILES: C[C@@H](OC(=O)C)CCCCCl
• InChI: InChI=1S/C8H15ClO2/c1-7(11-8(2)10)5-3-4-6-9/h7H,3-6H2,1-2H3/t7-/m1/s1
• InChIKey: CCAJQWQPQNZYTE-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-6-chlorohexan-2-yl acetate
• IUPAC Traditional name: (2R)-6-chlorohexan-2-yl acetate
• Synonyms: (R)-5-Acetoxy-1-chlorohexane; (R)-5-乙酰氧基-1-氯己烷

Database IDs

• CAS Number: 154885-34-4
• MDL Number: MFCD03093914
• PubChem SID: 24877822; 162239497
• PubChem CID: 11019434

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0255044
• LogD (pH = 7.4): 2.0255044
• Log P: 2.0255044
• Molar Refractivity: 45.2859 cm^3
• Polarizability: 18.083189 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 220 °C(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 1.02 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4365(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38-40
• Safety Statements: 26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335-H351
• GHS Precautionary statements: P261-P281-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: 99%
• Linear Formula: CH3CO2CH(CH3)[(CH2)4Cl]

DETAILS

Sigma Aldrich - 531529

Packaging
25 g in glass bottle