1-phenylethyl butanoate

• ChemBase ID: 150207
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: CCCC(=O)OC(C)c1ccccc1
• Canonical SMILES: CCCC(=O)OC(c1ccccc1)C
• InChI: InChI=1S/C12H16O2/c1-3-7-12(13)14-10(2)11-8-5-4-6-9-11/h4-6,8-10H,3,7H2,1-2H3
• InChIKey: GGKADXREVJTZMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylethyl butanoate
• IUPAC Traditional name: 1-phenylethyl butanoate
• Synonyms: Styrallyl butyrate; α-Methylbenzyl butyrate; 丁酸苏合香酯; 丁酸α-甲基苄酯

Database IDs

• CAS Number: 3460-44-4
• EC Number: 222-409-5
• MDL Number: MFCD00209534
• PubChem SID: 24901253; 162244368
• PubChem CID: 570574
• FEMA ID: 2686
• Council of Europe Number: 2083
• Flavis Number: 9.231

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.208701
• LogD (pH = 7.4): 3.208701
• Log P: 3.208701
• Molar Refractivity: 55.6721 cm^3
• Polarizability: 22.13913 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83-84 °C/3 mmHg(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 0.99 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.487(lit.)
• Organoleptic: earthy; fruity

Safety Information

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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%
• Grade: Kosher
• Linear Formula: CH3CH2CH2CO2CH(CH3)C6H5

DETAILS

Sigma Aldrich - W268607

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