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

• ChemBase ID: 35925
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: c1(c(cc(/C=C/C(=O)O)cc1OC)OC)OC
• Canonical SMILES: COc1cc(/C=C/C(=O)O)cc(c1OC)OC
• InChI: InChI=1S/C12H14O5/c1-15-9-6-8(4-5-11(13)14)7-10(16-2)12(9)17-3/h4-7H,1-3H3,(H,13,14)/b5-4+
• InChIKey: YTFVRYKNXDADBI-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid; (2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: TMCA; 3,4,5-trimethoxycinnamic acid
• Synonyms: 3,4,5-Trimethoxycinnamic acid 98%; (E)-3-(3,4,5-trimethoxyphenyl)acrylic acid; (2E)-3-(3,4,5-Trimethoxyphenyl)acrylic acid; 3,4,5-TRIMETHOXYCINNAMIC ACID; 3,4,5-Trimethoxycinnamic acid; 3,4,5-Trimethoxycinnamic acid, predominantly trans; 3,4,5-三甲氧基肉桂酸; 3,4,5-三甲氧基肉桂酸,主体成分为反式

Database IDs

• CAS Number: 90-50-6
• EC Number: 201-999-8
• MDL Number: MFCD00004388
• Beilstein Number: 1537834
• PubChem SID: 24900246; 160999232
• PubChem CID: 735755

CALCULATED PROPERTIES

• Acid pKa: 3.7089086
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.12712769
• LogD (pH = 7.4): -1.6387899
• Log P: 1.6630725
• Molar Refractivity: 62.4495 cm^3
• Polarizability: 23.796665 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-127 °C(lit.); 126-128°C; 127°C; 127-127°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: GE0722000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: (CH3O)3C6H2CH=CHCO2H
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 02157066

(3-[3,4,5-Trimethoxy)phenyl-2-propenoic acid)
Crystalline

MP Biomedicals - 05219385

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T70408

Packaging
25 g in glass bottle