ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

• ChemBase ID: 70490
• Molecular Formular: C12H14O4
• Molecular Mass: 222.23716
• Monoisotopic Mass: 222.08920893
• SMILES: C(=O)(/C=C/c1cc(c(cc1)O)OC)OCC
• Canonical SMILES: CCOC(=O)/C=C/c1ccc(c(c1)OC)O
• InChI: InChI=1S/C12H14O4/c1-3-16-12(14)7-5-9-4-6-10(13)11(8-9)15-2/h4-8,13H,3H2,1-2H3/b7-5+
• InChIKey: ATJVZXXHKSYELS-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate; ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• IUPAC Traditional name: ethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate; ethyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• Synonyms: Ethyl 4-hydroxy-3-methoxycinnamate; FERULIC ACID ETHYLESTER; Ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate; Ethyl 3-(4-hydroxy-3-methoxyphenyl)acrylate; Ethyl ferulate; Ethyl 4-hydroxy-3-methoxycinnamate 98%; Ethyl ferulate; Ferulic acid ethyl ester; 阿魏酸乙酯; 4-羟基-3-甲氧基肉桂酸乙酯

Database IDs

• CAS Number: 4046-02-0
• EC Number: 223-745-5
• MDL Number: MFCD00009190
• Beilstein Number: 2696807
• PubChem SID: 24859274; 162036206
• PubChem CID: 736681

CALCULATED PROPERTIES

• Acid pKa: 9.867808
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4108665
• LogD (pH = 7.4): 2.4094183
• Log P: 2.410885
• Molar Refractivity: 61.0217 cm^3
• Polarizability: 23.263937 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 56-58°C; 59°C; 63-65 °C(lit.); 63-65°C
• Boiling Point: 164-166 °C/0.5 mmHg(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: HOC6H3(OCH3)CH=CHCO2C2H5

DETAILS

MP Biomedicals - 05220751

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 320617

Packaging
1, 5 g in glass bottle