octyl propanoate

• ChemBase ID: 110817
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: CCCCCCCCOC(=O)CC
• Canonical SMILES: CCCCCCCCOC(=O)CC
• InChI: InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h3-10H2,1-2H3
• InChIKey: CEQGYPPMTKWBIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl propanoate
• IUPAC Traditional name: propanoic acid, octyl ester
• Synonyms: Octyl propionate; OCTYL PROPIONATE; 丙酸辛酯

Database IDs

• CAS Number: 142-60-9
• EC Number: 205-548-6
• MDL Number: MFCD00048938
• PubChem SID: 24901191; 162103056
• PubChem CID: 61096
• FEMA ID: 2813
• Council of Europe Number: 407
• Flavis Number: 9.126

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7252579
• LogD (pH = 7.4): 3.7252579
• Log P: 3.7252579
• Molar Refractivity: 54.3173 cm^3
• Polarizability: 21.753212 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 228 °C(lit.)
• Flash Point: 210.2 °F; 99 °C
• Density: 0.866 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.422(lit.)
• Organoleptic: waxy

Safety Information

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

Product Information

• Purity: ≥99%
• Grade: Kosher; NI
• Linear Formula: C2H5CO2(CH2)7CH3

DETAILS

MP Biomedicals - 05216459

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W281301

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 9 kg in poly drum