cyclohexyl propanoate

• ChemBase ID: 108761
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CCC(=O)OC1CCCCC1
• Canonical SMILES: CCC(=O)OC1CCCCC1
• InChI: InChI=1S/C9H16O2/c1-2-9(10)11-8-6-4-3-5-7-8/h8H,2-7H2,1H3
• InChIKey: MAMMVUWCKMOLSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl propanoate
• IUPAC Traditional name: cyclohexane propionic acid; @cyclohexane propionic acid
• Synonyms: Cyclohexyl propionate; CYCLOHEXYL PROPIONATE; 丙酸环己酯

Database IDs

• CAS Number: 6222-35-1
• EC Number: 228-303-5
• MDL Number: MFCD00046352
• PubChem SID: 162094703; 24901009
• PubChem CID: 61375
• FEMA ID: 2354
• Council of Europe Number: 421
• Flavis Number: 9.14

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4223547
• LogD (pH = 7.4): 2.4223547
• Log P: 2.4223547
• Molar Refractivity: 43.0539 cm^3
• Polarizability: 17.343075 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72-73 °C/10 mmHg(lit.)
• Flash Point: 154.4 °F; 68 °C
• Density: 0.954 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.441(lit.)
• Organoleptic: banana; pineapple; sweet

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥99%
• Grade: Kosher
• Linear Formula: C2H5CO2C6H11