ethyl 3-phenylprop-2-enoate

• ChemBase ID: 103123
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: CCOC(=O)/C=C/c1ccccc1
• Canonical SMILES: CCOC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C11H12O2/c1-2-13-11(12)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3
• InChIKey: KBEBGUQPQBELIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-phenylprop-2-enoate
• IUPAC Traditional name: ethyl 3-phenylprop-2-enoate
• Synonyms: ETHYL CINNAMATE; 3-Phenyl-2-propenoic acid ethyl ester; Ethyl 3-phenyl-2-propenoate; NSC 6773; Ethyl cinnamate; Ethyl cinnamate; CINNAMIC ACID ETHYL ESTER; Cinnamic acid ethyl ester; 肉桂酸乙酯

Database IDs

• CAS Number: 103-36-6
• EC Number: 203-104-6
• MDL Number: MFCD00009189
• Beilstein Number: 1238804; 775541
• Merck Index: 142299
• PubChem SID: 162090321; 24901072; 24901071; 24847091; 24890292
• PubChem CID: 637758
• CHEMBL: 318196
• Chemspider ID: 553344
• FEMA ID: 2430
• Unique Ingredient Identifier: C023P3M5JJ
• Wikipedia Title: Ethyl_cinnamate
• Council of Europe Number: 323
• Flavis Number: 9.73

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8721216
• LogD (pH = 7.4): 2.8721216
• Log P: 2.8721216
• Molar Refractivity: 52.5776 cm^3
• Polarizability: 20.134577 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 6.5 - 8°C; 6-8 °C(lit.); 7°C
• Boiling Point: 270-272°C; 271 °C(lit.); 271°C
• Flash Point: >110 °C; >230 °F; 135°C(275°F)
• Density: 1.046 g/cm^3; 1.049; 1.049 g/mL at 20 °C(lit.)
• Refractive Index: 1.5590; n20/D 1.558(lit.); n20/D 1.560
• Organoleptic: cinnamon; plum; sweet; cinnamon; spicy; plum; sweet

Safety Information

• Storage Condition: 2-8°C
• RTECS: GD9010000
• German water hazard class: 1
• TSCA Listed: 是
• GHS Hazard statements: H303
• GHS Precautionary statements: P312
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥95%; ≥98%; ≥98.0% (GC); 98+%; 99%
• Grade: FG; Halal; Kosher; natural; NI; purum
• Contains: 0-500 ppm alpha-Tocopherol as antioxidant
• Linear Formula: C6H5CH=CHCOOC2H5

DETAILS

MP Biomedicals - 02150691

Light yellow liquid
Predominately trans-isomer
1ml=approx. 1.05 g

MP Biomedicals - 05211729

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 112372

Packaging
100 g in glass bottle

Sigma Aldrich - W243000

Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in poly drum

Sigma Aldrich - W243019

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

REFERENCES

• Arylacrylic esters undergo reductive cross-coupling with alkylaldehydes, promoted by Mg in the presence of TMS chloride, giving 4-aryl-5-alkyl--butyrolactones in high yield: J. Org. Chem., 60, 458 (1995).