2-phenylethyl propanoate

• ChemBase ID: 110857
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: CCC(=O)OCCc1ccccc1
• Canonical SMILES: CCC(=O)OCCc1ccccc1
• InChI: InChI=1S/C11H14O2/c1-2-11(12)13-9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
• InChIKey: HVGZQCSMLUDISR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl propanoate
• IUPAC Traditional name: 2-phenylethyl propionate
• Synonyms: Phenylethanol propanoate; Phenethyl propionate; β-PHENYLETHYL PROPIONATE; 丙酸苯乙酯

Database IDs

• CAS Number: 122-70-3
• EC Number: 204-567-7
• MDL Number: MFCD00027008
• PubChem SID: 24901359; 162096580
• PubChem CID: 31225
• FEMA ID: 2867
• Council of Europe Number: 418
• Flavis Number: 9.137

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6362185
• LogD (pH = 7.4): 2.6362185
• Log P: 2.6362185
• Molar Refractivity: 51.4073 cm^3
• Polarizability: 20.299454 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 245 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.007 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.493(lit.)
• Organoleptic: rose; sweet

Safety Information

• RTECS: UF6488000
• 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: ≥98%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: C2H5CO2CH2CH2C6H5

DETAILS

MP Biomedicals - 05216633

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W286702

Packaging
1 kg in glass bottle
5 kg in poly drum
1 sample in glass bottle
10 kg in comp drum