pentyl hexanoate

• ChemBase ID: 109945
• Molecular Formular: C11H22O2
• Molecular Mass: 186.29118
• Monoisotopic Mass: 186.16197994
• SMILES: CCCCCOC(=O)CCCCC
• Canonical SMILES: CCCCCOC(=O)CCCCC
• InChI: InChI=1S/C11H22O2/c1-3-5-7-9-11(12)13-10-8-6-4-2/h3-10H2,1-2H3
• InChIKey: WRFZKAGPPQGDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pentyl hexanoate
• IUPAC Traditional name: hexanoic acid, pentyl ester
• Synonyms: AMYL CAPROATE; Amyl caproate; Hexanoic acid pentyl ester; NSC 46119; NSC 53794; Pentyl caproate; n-Pentyl hexanoate; Amyl hexanoate; 己酸正戊酯; 己酸戊酯

Database IDs

• CAS Number: 540-07-8
• EC Number: 208-732-4
• MDL Number: MFCD00027281
• PubChem SID: 162096331; 24900839
• PubChem CID: 10886
• FEMA ID: 2074
• Council of Europe Number: 315
• Flavis Number: 9.065

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

• Melting Point: -47°C
• Boiling Point: 226 °C(lit.); 226°C
• Flash Point: 195.8 °F; 91 °C
• Density: 0.858 g/mL at 25 °C(lit.); 0.8612 g/ml
• Refractive Index: n20/D 1.42(lit.)
• Organoleptic: pineapple

Safety Information

• RTECS: MO8421700
• 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%
• Grade: FG; Halal; NI
• Linear Formula: CH3(CH2)4CO2(CH2)4CH3

DETAILS

MP Biomedicals - 05213123

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W207403

Packaging
1 kg in aluminum bottle
1 sample in glass bottle
100 g in aluminum bottle
9, 20 kg in comp drum