hexyl butanoate

• ChemBase ID: 110566
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCCCCCOC(=O)CCC
• Canonical SMILES: CCCCCCOC(=O)CCC
• InChI: InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3
• InChIKey: XAPCMTMQBXLDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl butanoate
• IUPAC Traditional name: butanoic acid, hexyl ester
• Synonyms: n-HEXYL BUTYRATE; Hexyl butyrate; Hexyl butyrate; 丁酸己酯

Database IDs

• CAS Number: 2639-63-6
• EC Number: 220-136-6
• MDL Number: MFCD00048884
• PubChem SID: 24901160; 24901161; 162089332
• PubChem CID: 17525
• FEMA ID: 2568
• Council of Europe Number: 271
• Flavis Number: 9.045

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2806892
• LogD (pH = 7.4): 3.2806892
• Log P: 3.2806892
• Molar Refractivity: 49.7163 cm^3
• Polarizability: 19.910816 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 205 °C(lit.)
• Flash Point: 177.8 °F; 81 °C
• Density: 0.851 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.417(lit.)
• Organoleptic: apricot; pineapple; sweet; pineapple; sweet

Safety Information

• RTECS: ET4203000
• German water hazard class: 2
• 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: ≥98%; 95+%
• Grade: FG; Halal; Kosher; natural; NI
• Linear Formula: CH3CH2CH2CO2(CH2)5CH3

DETAILS

MP Biomedicals - 05215556

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W256811

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - W256803

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