hexyl octanoate

• ChemBase ID: 109318
• Molecular Formular: C14H28O2
• Molecular Mass: 228.37092
• Monoisotopic Mass: 228.20893014
• SMILES: CCCCCCCC(=O)OCCCCCC
• Canonical SMILES: CCCCCCCC(=O)OCCCCCC
• InChI: InChI=1S/C14H28O2/c1-3-5-7-9-10-12-14(15)16-13-11-8-6-4-2/h3-13H2,1-2H3
• InChIKey: PBGWNXWNCSSXCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl octanoate
• IUPAC Traditional name: octanoic acid, hexyl ester
• Synonyms: n-HEXYL CAPRYLATE; Hexyl octanoate; 辛酸己酯

Database IDs

• CAS Number: 1117-55-1
• EC Number: 214-247-9
• MDL Number: MFCD00048920
• PubChem SID: 162096114; 24901166
• PubChem CID: 14228
• FEMA ID: 2575
• Council of Europe Number: 394
• Flavis Number: 9.113

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.058964
• LogD (pH = 7.4): 5.058964
• Log P: 5.058964
• Molar Refractivity: 68.1203 cm^3
• Polarizability: 27.283884 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: -30.6°C
• Boiling Point: 277.4°C; 307 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.86 g/mL at 25 °C(lit.); 0.8603 g/ml
• Refractive Index: n20/D 1.431(lit.)
• Organoleptic: vegetable; green

Safety Information

• RTECS: RH0763500
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%
• Grade: Kosher; NI
• Linear Formula: CH3(CH2)6CO2(CH2)5CH3

DETAILS

MP Biomedicals - 05210596

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W257508

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