5-chloropentyl acetate

• ChemBase ID: 80430
• Molecular Formular: C7H13ClO2
• Molecular Mass: 164.62992
• Monoisotopic Mass: 164.06040734
• SMILES: O=C(OCCCCCCl)C
• Canonical SMILES: ClCCCCCOC(=O)C
• InChI: InChI=1S/C7H13ClO2/c1-7(9)10-6-4-2-3-5-8/h2-6H2,1H3
• InChIKey: ZCYVIAZIVJNAMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropentyl acetate
• IUPAC Traditional name: 5-chloropentyl acetate
• Synonyms: 5-chloropentyl acetate; 5-Chloropentyl acetate; 1-Acetoxy-5-chloropentane; 5-氯乙酸戊酯; 乙酸 5-氯戊酯

Database IDs

• CAS Number: 20395-28-2
• EC Number: 243-784-1
• MDL Number: MFCD00013696
• Beilstein Number: 1752107
• PubChem SID: 24864197; 162067550
• PubChem CID: 88521

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6089293
• LogD (pH = 7.4): 1.6089293
• Log P: 1.6089293
• Molar Refractivity: 40.8671 cm^3
• Polarizability: 16.255007 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-98 °C/11 mmHg(lit.); 96-98°C/11mm
• Flash Point: 206.6 °F; 97 °C; 97°C(206°F)
• Density: 1.061; 1.061 g/mL at 25 °C(lit.)
• Refractive Index: 1.4380; n20/D 1.438(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3COO(CH2)5Cl

DETAILS

Sigma Aldrich - 387878

Packaging
5 mL in glass bottle