ethyl 3-phenylpropanoate

• ChemBase ID: 78258
• Molecular Formular: C11H14O2
• Molecular Mass: 178.22766
• Monoisotopic Mass: 178.09937969
• SMILES: O(C(=O)CCc1ccccc1)CC
• Canonical SMILES: CCOC(=O)CCc1ccccc1
• InChI: InChI=1S/C11H14O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
• InChIKey: JAGZUIGGHGTFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-phenylpropanoate
• IUPAC Traditional name: ethyl B-phenylpropionate
• Synonyms: Ethyl hydrocinnamate; Ethyl 3-phenylpropionate; Ethyl hydrocinnamate; Ethyl 3-phenylpropanoate; Ethyl 3-phenylpropionate; 3-Phenylpropionic acid ethyl ester; 3-苯基丙酸乙酯; 3-苯丙酸乙酯; 3-苯丙酸乙酯; 3-苯基丙酸乙酯

Database IDs

• CAS Number: 2021-28-5
• EC Number: 217-966-6
• MDL Number: MFCD00009206
• Beilstein Number: 1910432
• PubChem SID: 24901100; 162043043; 24857154; 24880318
• PubChem CID: 16237
• FEMA ID: 2455
• Council of Europe Number: 429
• Flavis Number: 9.747

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5582647
• LogD (pH = 7.4): 2.5582647
• Log P: 2.5582647
• Molar Refractivity: 51.4843 cm^3
• Polarizability: 20.299706 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118°C/3mm; 247-248 °C(lit.); 247-248°C
• Flash Point: 107°C(224°F); 108 °C; 108°C; 226.4 °F
• Density: 1.01 g/mL at 25 °C(lit.); 1.010; 1.016
• Refractive Index: 1.4940; n20/D 1.494(lit.); n20/D 1.495
• Organoleptic: fruity; ethereal; wine-like

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥98%; ≥98.0% (GC); 98%; 98+%; 99%
• Grade: purum
• Linear Formula: C6H5CH2CH2COOC2H5

DETAILS

Sigma Aldrich - 284416

Packaging
25, 100 g in glass bottle

Sigma Aldrich - W245518

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