3-(3,4-dimethoxyphenyl)prop-2-enoic acid

• ChemBase ID: 23552
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(=O)(/C=C/c1cc(c(cc1)OC)OC)O
• Canonical SMILES: COc1cc(/C=C/C(=O)O)ccc1OC
• InChI: InChI=1S/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+
• InChIKey: HJBWJAPEBGSQPR-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)prop-2-enoic acid; (2E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)prop-2-enoic acid; cinnamic acid,3,4-dimethoxy
• Synonyms: (2E)-3-(3,4-Dimethoxyphenyl)acrylic acid; trans-3-(3,4-Dimethoxyphenyl)prop-2-enoic acid; trans-3,4-Dimethoxycinnamic acid 98%; 3,4-Dimethoxycinnamic acid; (E)-3-(3,4-dimethoxyphenyl)acrylic acid; 3,4-Dimethoxycinnamic acid; Caffeic acid dimethyl ether; 3,4-Dimethoxycinnamic acid, predominantly trans; (E)-3-(3,4-Dimethoxyphenyl)-2-propenoic acid; 3,4-二甲氧基肉桂酸, 主体成分为反式; 咖啡酸二甲醚; 3,4-二甲氧基肉桂酸，主要为反式

Database IDs

• CAS Number: 14737-89-4; 2316-26-9
• EC Number: 219-025-5
• MDL Number: MFCD00004387
• Beilstein Number: 1533435
• PubChem SID: 24893261; 160986859
• PubChem CID: 717531

CALCULATED PROPERTIES

• Acid pKa: 3.8741372
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1901111
• LogD (pH = 7.4): -1.4060171
• Log P: 1.8207437
• Molar Refractivity: 55.9863 cm^3
• Polarizability: 21.25134 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 177-179°C; 179-183°C; 181-183 °C(lit.); 181-183°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: 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: 99%
• Linear Formula: (CH3O)2C6H3CH=CHCO2H
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05207044

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D133809

Packaging
25 g in poly bottle