(2E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid

• ChemBase ID: 75381
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: O(c1cc(cc(c1)/C=C/C(=O)O)OC)C
• Canonical SMILES: COc1cc(/C=C/C(=O)O)cc(c1)OC
• InChI: InChI=1S/C11H12O4/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2/h3-7H,1-2H3,(H,12,13)
• InChIKey: VLSRUFWCGBMYDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid; 3-(3,5-dimethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid; 3-(3,5-dimethoxyphenyl)prop-2-enoic acid
• Synonyms: 3,5-Dimethoxycinnamic acid, predominantly trans; 3-(3,5-Dimethoxyphenyl)prop-2-enoic acid; 3-(3,5-Dimethoxyphenyl)acrylic acid; 3,5-Dimethoxycinnamic acid; 3-(3,5-dimethoxyphenyl)acrylic acid; 3,5-二甲氧基肉桂酸，主要为反式

Database IDs

• CAS Number: 16909-11-8
• EC Number: 240-956-8
• MDL Number: MFCD00004389
• PubChem SID: 162040299; 24893262
• PubChem CID: 5324677

CALCULATED PROPERTIES

• Acid pKa: 4.06528
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3738266
• LogD (pH = 7.4): -1.299695
• Log P: 1.8207437
• Molar Refractivity: 55.9863 cm^3
• Polarizability: 21.250647 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 175°C; 174-175 °C(lit.); 174-175°C
• Hydrophobicity(logP): 2.25

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: ≥99%; 95%; 97%
• Linear Formula: (CH3O)2C6H3CH=CHCO2H

DETAILS

Apollo Scientific Ltd - OR11319

Predominantly trans

Sigma Aldrich - D134007

Packaging
1 g in glass bottle
10 g in poly bottle