2,4-dimethoxy-6-methylbenzoic acid

• ChemBase ID: 140352
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: Cc1cc(cc(c1C(=O)O)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1C(=O)O)C
• InChI: InChI=1S/C10H12O4/c1-6-4-7(13-2)5-8(14-3)9(6)10(11)12/h4-5H,1-3H3,(H,11,12)
• InChIKey: FRBJDEWCBGUODU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethoxy-6-methylbenzoic acid
• IUPAC Traditional name: 2,4-dimethoxy-6-methylbenzoic acid
• Synonyms: O,O-Dimethylorsellinic acid; Orsellinic acid dimethyl ether; 2,4-Dimethoxy-6-methylbenzoic acid; O,O-二甲基苔色酸; 苔色酸二甲醚; 2,4-二甲氧基-6-甲基苯甲酸

Database IDs

• CAS Number: 3686-57-5
• MDL Number: MFCD00229046
• PubChem SID: 162234596; 24885271
• PubChem CID: 607287

CALCULATED PROPERTIES

• Log P: 1.8289076
• Molar Refractivity: 51.2818 cm^3
• Polarizability: 19.499989 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.917364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2399442
• LogD (pH = 7.4): -1.3756263

PROPERTIES

Physical Property

• Melting Point: 141-145 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H12O4

DETAILS

Sigma Aldrich - 675253

Packaging
1, 5 g in glass bottle