3-(2,5-dimethoxyphenyl)propanoic acid

• ChemBase ID: 8646
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1(cc(c(cc1)OC)CCC(=O)O)OC
• Canonical SMILES: COc1ccc(cc1CCC(=O)O)OC
• InChI: InChI=1S/C11H14O4/c1-14-9-4-5-10(15-2)8(7-9)3-6-11(12)13/h4-5,7H,3,6H2,1-2H3,(H,12,13)
• InChIKey: JENQUCZZZGYHRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)propanoic acid
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)propanoic acid
• Synonyms: 3-(2,5-Dimethoxyphenyl)propionic acid; 3-(2,5-Dimethoxyphenyl)propionic acid; 3-(2,5-dimethoxyphenyl)propanoic acid; 3-(2,5-二甲氧基苯基)丙酸

Database IDs

• CAS Number: 10538-49-5
• MDL Number: MFCD00060325
• PubChem SID: 160971953; 24880817
• PubChem CID: 66343

CALCULATED PROPERTIES

• Acid pKa: 4.022866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2526791
• LogD (pH = 7.4): -1.4055877
• Log P: 1.7402202
• Molar Refractivity: 54.893 cm^3
• Polarizability: 21.426151 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 61-66°C; 62-65°C; 66-69 °C(lit.)
• Hydrophobicity(logP): 1.911

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 是
• 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%; 95+%; 96%; 97%; 98%
• Linear Formula: (CH3O)2C6H3CH2CH2CO2H

DETAILS

Sigma Aldrich - 575658

Packaging
1, 5 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 575658.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.