hexyl propanoate

• ChemBase ID: 148747
• Molecular Formular: C9H18O2
• Molecular Mass: 158.23802
• Monoisotopic Mass: 158.13067982
• SMILES: CCCCCCOC(=O)CC
• Canonical SMILES: CCCCCCOC(=O)CC
• InChI: InChI=1S/C9H18O2/c1-3-5-6-7-8-11-9(10)4-2/h3-8H2,1-2H3
• InChIKey: GOKKOFHHJFGZHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl propanoate
• IUPAC Traditional name: propanoic acid, hexyl ester
• Synonyms: Hexyl propionate; 丙酸己酯

Database IDs

• CAS Number: 2445-76-3
• EC Number: 219-495-1
• MDL Number: MFCD00085197
• PubChem SID: 24901167; 162242922
• PubChem CID: 88454
• FEMA ID: 2576
• Council of Europe Number: 420
• Flavis Number: 9.139

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8361206
• LogD (pH = 7.4): 2.8361206
• Log P: 2.8361206
• Molar Refractivity: 45.1153 cm^3
• Polarizability: 18.069265 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-74 °C/10 mmHg(lit.)
• Flash Point: 149 °F; 65 °C
• Density: 0.871 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.413(lit.)
• Organoleptic: apple; apricot; cheese; creamy; melon; musty; oily; floral; green; fruity; fatty; pear; pineapple; plum; sweet; waxy

Safety Information

• RTECS: UA2462200
• German water hazard class: 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: C2H5CO2(CH2)5CH3

DETAILS

Sigma Aldrich - W257605

Biochem/physiol Actions
Taste at 10 ppm
Other Notes
Natural occurrence: Apple, hops, apricot, melon, passion fruit, plum, gruyere cheese, chamomile oil.
Packaging
1 kg in poly bottle
9 kg in poly drum
1 sample in glass bottle
20 kg in comp drum