5-(acetyloxy)pentyl acetate

• ChemBase ID: 147204
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: CC(=O)OCCCCCOC(=O)C
• Canonical SMILES: CC(=O)OCCCCCOC(=O)C
• InChI: InChI=1S/C9H16O4/c1-8(10)12-6-4-3-5-7-13-9(2)11/h3-7H2,1-2H3
• InChIKey: PIJBVCVBCQOWMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(acetyloxy)pentyl acetate
• IUPAC Traditional name: 5-(acetyloxy)pentyl acetate
• Synonyms: 1,5-Pentanediol diacetate; 1,5-Pentanediol diacetate; 1,5-Diacetoxypentane; 1,5-二乙酰氧基戊烷

Database IDs

• CAS Number: 6963-44-6
• EC Number: 230-161-4
• MDL Number: MFCD00014985
• PubChem SID: 24872889; 162241395
• PubChem CID: 81414

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6954628
• LogD (pH = 7.4): 0.6954628
• Log P: 0.6954628
• Molar Refractivity: 46.9676 cm^3
• Polarizability: 18.894217 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122 °C/12 mmHg(lit.); 243-245°C
• Flash Point: >110°C(230°F)
• Density: 1.02; 1.033 g/mL at 25 °C(lit.)
• Refractive Index: 1.427; n20/D 1.427(lit.)

Safety Information

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

Product Information

• Purity: 97%; 98%
• Linear Formula: (CH3CO2CH2CH2)2CH2

DETAILS

Sigma Aldrich - 494267

Packaging
25 mL in glass bottle