hexyl hexanoate

• ChemBase ID: 140259
• Molecular Formular: C12H24O2
• Molecular Mass: 200.31776
• Monoisotopic Mass: 200.17763001
• SMILES: CCCCCCOC(=O)CCCCC
• Canonical SMILES: CCCCCCOC(=O)CCCCC
• InChI: InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3
• InChIKey: NCDCLPBOMHPFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexyl hexanoate
• IUPAC Traditional name: hexanoic acid, hexyl ester
• Synonyms: Hexyl caproate; Hexyl hexanoate; 己酸己酯

Database IDs

• CAS Number: 6378-65-0
• EC Number: 228-952-4
• MDL Number: MFCD00053808
• PubChem SID: 24901165; 162234503
• PubChem CID: 22873
• FEMA ID: 2572
• Council of Europe Number: 316
• Flavis Number: 9.066

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 °C(lit.)
• Boiling Point: 245-246 °C(lit.)
• Flash Point: 210.2 °F; 99 °C
• Density: 0.863 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.424(lit.)
• Organoleptic: fruity; herbaceous; green; vegetable

Safety Information

• RTECS: MO8385000
• 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: ≥97%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3(CH2)4CO2(CH2)5CH3

DETAILS

Sigma Aldrich - W257206

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