(2E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid

• ChemBase ID: 84735
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: O=C(/C=C/c1c(cc(c(c1)OC)OC)OC)O
• Canonical SMILES: COc1cc(OC)c(cc1/C=C/C(=O)O)OC
• InChI: InChI=1S/C12H14O5/c1-15-9-7-11(17-3)10(16-2)6-8(9)4-5-12(13)14/h4-7H,1-3H3,(H,13,14)
• InChIKey: XCEGAEUDHJEYRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid; 3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid; 3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid
• Synonyms: 2,4,5-TRIMETHOXY CINNAMIC ACID; 2,4,5-Trimethoxycinnamic acid, predominantly trans; 3-(2,4,5-Trimethoxyphenyl)acrylic acid; 2,4,5-Trimethoxycinnamic acid; 3-(2,4,5-Trimethoxyphenyl)acrylic acid; 2,4,5-三甲氧基肉桂酸，主要为反式

Database IDs

• CAS Number: 24160-53-0
• EC Number: 246-047-2
• MDL Number: MFCD00004377
• PubChem SID: 162071851; 24900245
• PubChem CID: 688363

CALCULATED PROPERTIES

• Acid pKa: 3.6984277
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13725336
• LogD (pH = 7.4): -1.6430337
• Log P: 1.6630725
• Molar Refractivity: 62.4495 cm^3
• Polarizability: 23.79578 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-166 °C(lit.)

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: (CH3O)3C6H2CH=CHCO2H

DETAILS

MP Biomedicals - 05223108

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T70394

Packaging
5 g in glass bottle