1,2-dimethyl 4-methoxybenzene-1,2-dicarboxylate

• ChemBase ID: 157912
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: COc1ccc(c(c1)C(=O)OC)C(=O)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C11H12O5/c1-14-7-4-5-8(10(12)15-2)9(6-7)11(13)16-3/h4-6H,1-3H3
• InChIKey: WKSKDXDNBSJCIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl 4-methoxybenzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dimethyl 4-methoxyphthalate
• Synonyms: Dimethyl 4-methoxybenzene-1,2-dicarboxylate; Dimethyl 4-methoxyphthalate; 4-甲氧基苯-1,2-二羧酸二甲酯; 4-甲氧基二甲基邻苯二甲酯

Database IDs

• CAS Number: 22895-19-8
• MDL Number: MFCD00077817
• Beilstein Number: 2373838
• PubChem SID: 162252048; 24883885
• PubChem CID: 736307

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8225285
• LogD (pH = 7.4): 1.8225285
• Log P: 1.8225285
• Molar Refractivity: 56.5718 cm^3
• Polarizability: 21.75856 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140 °C/0.1 mmHg(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 1.225 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.531

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (GC)
• Empirical Formula (Hill Notation): C11H12O5

DETAILS

Sigma Aldrich - 65250

Packaging
10 mL in glass bottle