methyl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 110912
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: COC(=O)/C=C/c1ccccc1
• Canonical SMILES: COC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C10H10O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-8H,1H3
• InChIKey: CCRCUPLGCSFEDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2E)-3-phenylprop-2-enoate; methyl 3-phenylprop-2-enoate
• IUPAC Traditional name: methyl cinnamate
• Synonyms: Methyl cinnamate; Methyl trans-cinnamate; Cinnamic acid methyl ester; Methyl cinnamate, predominantly trans; METHYLCINNAMATE; Methyl cinnamate; 肉桂酸甲酯; 反式-肉桂酸甲酯; 肉硅酸甲酯, 主体成分为反式

Database IDs

• CAS Number: 103-26-4; 1754-62-7
• EC Number: 203-093-8
• MDL Number: MFCD00008458
• Beilstein Number: 386468
• Merck Index: 142299
• PubChem SID: 24890294; 24850436; 24901266; 162103237; 24901265
• PubChem CID: 637520
• CHEMBL: 55060
• FEMA ID: 2698
• Wikipedia Title: Methyl_cinnamate
• Council of Europe Number: 333c; 333
• Flavis Number: 9.74

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5153136
• LogD (pH = 7.4): 2.5153136
• Log P: 2.5153136
• Molar Refractivity: 47.829 cm^3
• Polarizability: 18.29027 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water
• Melting Point: 33-38 °C(lit.); 34 - 38°C; 34-37°C; 34-38 °C(lit.)
• Boiling Point: 260-262 °C(lit.); 261 - 262°C; 262-264°C
• Flash Point: >113 °C; >235.4 °F; 110°C (230°F) >; 113 °C; 123°C(253°F); 235.4 °F
• Density: 1.042; 1.092 g/cm^3
• Refractive Index: 1.5770
• Organoleptic: balsam; fruity; strawberry

Safety Information

• RTECS: GE0190000
• German water hazard class: 1; 3
• Safety Statements: S22 S24/25
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥99.0% (GC); 98%; 99%
• Grade: FG; Halal; Kosher; natural; NI
• Linear Formula: C6H5CH=CHCO2CH3; C6H5CH=CHCOOCH3

DETAILS

MP Biomedicals - 05216945

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W269808

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

Sigma Aldrich - 96410

Packaging
100 g in poly bottle

Sigma Aldrich - W269816

Packaging
1 kg in poly bottle
1 sample in glass bottle
25, 100 g in poly bottle

Sigma Aldrich - 173282

Packaging
100 g in glass bottle