octyl butanoate

• ChemBase ID: 110989
• Molecular Formular: C12H24O2
• Molecular Mass: 200.31776
• Monoisotopic Mass: 200.17763001
• SMILES: CCCCCCCCOC(=O)CCC
• Canonical SMILES: CCCCCCCCOC(=O)CCC
• InChI: InChI=1S/C12H24O2/c1-3-5-6-7-8-9-11-14-12(13)10-4-2/h3-11H2,1-2H3
• InChIKey: PWLNAUNEAKQYLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octyl butanoate
• IUPAC Traditional name: butanoic acid, octyl ester
• Synonyms: Octyl butyrate; OCTYL BUTYRATE; Butyric acid n-octyl ester; n-Octyl butyrate; 丁酸辛酯; 丁酸正辛酯

Database IDs

• CAS Number: 110-39-4
• EC Number: 203-762-4
• MDL Number: MFCD00048939
• PubChem SID: 24901186; 162096206; 24901187
• PubChem CID: 61030
• FEMA ID: 2807
• Council of Europe Number: 272c; 272
• Flavis Number: 9.046

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1698265
• LogD (pH = 7.4): 4.1698265
• Log P: 4.1698265
• Molar Refractivity: 58.9183 cm^3
• Polarizability: 23.596272 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -55.6°C; -56 °C(lit.)
• Boiling Point: 224 °C(lit.); 244.1°C
• Flash Point: 103 °C; 217.4 °F
• Density: 0.862 g/mL at 25 °C(lit.); 0.8629 g/ml
• Refractive Index: n20/D 1.425(lit.)
• Organoleptic: musty; fruity; green; citrus; orange

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; ≥98%; 97%
• Grade: FG; Halal; Kosher; natural (US); NI
• Linear Formula: CH3CH2CH2CO2(CH2)7CH3

DETAILS

MP Biomedicals - 05217336

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W280712

Packaging
1 sample in glass bottle

Sigma Aldrich - W280704

Packaging
1 kg in poly bottle
1 sample in glass bottle
9, 20 kg in comp drum