2-phenylethyl hexanoate

• ChemBase ID: 150738
• Molecular Formular: C14H20O2
• Molecular Mass: 220.3074
• Monoisotopic Mass: 220.14632988
• SMILES: CCCCCC(=O)OCCc1ccccc1
• Canonical SMILES: CCCCCC(=O)OCCc1ccccc1
• InChI: InChI=1S/C14H20O2/c1-2-3-5-10-14(15)16-12-11-13-8-6-4-7-9-13/h4,6-9H,2-3,5,10-12H2,1H3
• InChIKey: BUYNWUMUDHPPDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl hexanoate
• IUPAC Traditional name: 2-phenylethyl hexanoate
• Synonyms: Phenethyl caproate; Phenethyl hexanoate; 己酸苯乙酯

Database IDs

• CAS Number: 6290-37-5
• EC Number: 228-538-3
• MDL Number: MFCD00027279
• PubChem SID: 24901562; 162244899
• PubChem CID: 61384
• FEMA ID: 3221
• Council of Europe Number: 10882
• Flavis Number: 9.261

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9699244
• LogD (pH = 7.4): 3.9699244
• Log P: 3.9699244
• Molar Refractivity: 65.2103 cm^3
• Polarizability: 25.832384 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >113 °C; >235.4 °F
• Density: 0.971 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.486(lit.)
• Organoleptic: banana; green; rose

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: CH3(CH2)4CO2CH2CH2C6H5

DETAILS

Sigma Aldrich - W322105

Packaging
1 kg in poly bottle
1 sample in glass bottle
10 kg in comp drum
100 g in poly bottle