4-(2,5-dimethoxyphenyl)-4-oxobutanoic acid

• ChemBase ID: 17710
• Molecular Formular: C12H14O5
• Molecular Mass: 238.23656
• Monoisotopic Mass: 238.08412355
• SMILES: c1(c(ccc(c1)OC)OC)C(=O)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1C(=O)CCC(=O)O)OC
• InChI: InChI=1S/C12H14O5/c1-16-8-3-5-11(17-2)9(7-8)10(13)4-6-12(14)15/h3,5,7H,4,6H2,1-2H3,(H,14,15)
• InChIKey: HSFBDVDTGCGJBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,5-dimethoxyphenyl)-4-oxobutanoic acid
• IUPAC Traditional name: 4-(2,5-dimethoxyphenyl)-4-oxobutanoic acid
• Synonyms: 4-(2,5-Dimethoxy-phenyl)-4-oxo-butyric acid; 3-(2′,5′-Dimethoxybenzoyl)propionic acid; 3-(2′,5′-二甲氧基苯甲酰基)丙酸

Database IDs

• CAS Number: 1084-74-8
• MDL Number: MFCD00089268
• PubChem SID: 160981017; 24880430
• PubChem CID: 266062

CALCULATED PROPERTIES

• Acid pKa: 3.7023292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.75614315
• LogD (pH = 7.4): -2.26412
• Log P: 1.0404135
• Molar Refractivity: 60.2805 cm^3
• Polarizability: 23.362862 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 38
• Safety Statements: 36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: (CH3O)2C6H3COCH2CH2CO2H

DETAILS

Sigma Aldrich - 568244

Packaging
5 g in glass bottle