pentyl octanoate

• ChemBase ID: 110190
• Molecular Formular: C13H26O2
• Molecular Mass: 214.34434
• Monoisotopic Mass: 214.19328007
• SMILES: CCCCCCCC(=O)OCCCCC
• Canonical SMILES: CCCCCCCC(=O)OCCCCC
• InChI: InChI=1S/C13H26O2/c1-3-5-7-8-9-11-13(14)15-12-10-6-4-2/h3-12H2,1-2H3
• InChIKey: GJWGZSBNFSBUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl octanoate
• IUPAC Traditional name: octanoic acid, pentyl ester
• Synonyms: N-Amyl octanoate; AMYL CAPRYLATE; 辛酸戊酯

Database IDs

• CAS Number: 638-25-5
• EC Number: 211-328-0
• MDL Number: MFCD00048919
• PubChem SID: 24900844; 162095948
• PubChem CID: 61185
• FEMA ID: 2079
• Council of Europe Number: 393
• Flavis Number: 9.112

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.614395
• LogD (pH = 7.4): 4.614395
• Log P: 4.614395
• Molar Refractivity: 63.5193 cm^3
• Polarizability: 25.439863 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 260 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.86 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4270(lit.)
• Organoleptic: wine-like; sweet

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥98%
• Grade: NI
• Linear Formula: CH3(CH2)6CO2(CH2)4CH3

DETAILS

MP Biomedicals - 05214063

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W207918

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