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

• ChemBase ID: 35859
• Molecular Formular: C11H12O4
• Molecular Mass: 208.21058
• Monoisotopic Mass: 208.07355886
• SMILES: C(=C\C(=O)O)/c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1/C=C/C(=O)O)OC
• InChI: InChI=1S/C11H12O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h3-7H,1-2H3,(H,12,13)/b6-3+
• InChIKey: JPQWWJZORKTMIZ-ZZXKWVIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid; 3-(2,5-dimethoxyphenyl)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid; 3-(2,5-dimethoxyphenyl)prop-2-enoic acid
• Synonyms: 2,5-Dimethoxycinnamic acid, predominantly trans; (2E)-3-(2,5-Dimethoxyphenyl)acrylic acid; 3-(2,5-Dimethoxyphenyl)prop-2-enoic acid; 2,5-Dimethoxycinnamic acid +99%; 3-(2,5-dimethoxyphenyl)prop-2-enoic acid; 2,5-二甲氧基苯乙烯酸, 主要为反式; 2,5-二甲氧基肉桂酸，主要为反式

Database IDs

• CAS Number: 10538-51-9
• EC Number: 234-114-9
• MDL Number: MFCD00004378
• PubChem SID: 160999166; 24848596
• PubChem CID: 697594

CALCULATED PROPERTIES

• Acid pKa: 3.8716776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.1877387
• LogD (pH = 7.4): -1.4072495
• Log P: 1.8207437
• Molar Refractivity: 55.9863 cm^3
• Polarizability: 21.251213 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-150°C; 148 - 150°C; 148-150 °C(lit.); 148-150°C
• Hydrophobicity(logP): 2.247

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

DETAILS

Apollo Scientific Ltd - OR5958

Predominantly trans

Sigma Aldrich - 143596

Packaging
25, 100 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 143596.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.