2-phenylethyl octanoate

• ChemBase ID: 150992
• Molecular Formular: C16H24O2
• Molecular Mass: 248.36056
• Monoisotopic Mass: 248.17763001
• SMILES: CCCCCCCC(=O)OCCc1ccccc1
• Canonical SMILES: CCCCCCCC(=O)OCCc1ccccc1
• InChI: InChI=1S/C16H24O2/c1-2-3-4-5-9-12-16(17)18-14-13-15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3
• InChIKey: ASETYIALRXDVDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl octanoate
• IUPAC Traditional name: 2-phenylethyl octanoate
• Synonyms: Phenethyl caprylate; Phenethyl octanoate; 辛酸苯乙酯

Database IDs

• CAS Number: 5457-70-5
• EC Number: 226-718-6
• MDL Number: MFCD00209536
• PubChem SID: 162245151; 24901563
• PubChem CID: 229888
• FEMA ID: 3222
• Council of Europe Number: 10884
• Flavis Number: 9.262

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8590617
• LogD (pH = 7.4): 4.8590617
• Log P: 4.8590617
• Molar Refractivity: 74.4123 cm^3
• Polarizability: 29.522612 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 295-296 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.947 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.483(lit.)
• Organoleptic: fruity; green; floral

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥99%
• Grade: Halal; NI
• Linear Formula: CH3(CH2)6CO2CH2CH2

DETAILS

Sigma Aldrich - W322202

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