1,2-dimethyl 4-(acetyloxy)benzene-1,2-dicarboxylate

• ChemBase ID: 295932
• Molecular Formular: C12H12O6
• Molecular Mass: 252.22008
• Monoisotopic Mass: 252.0633881
• SMILES: CC(=O)Oc1ccc(c(c1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1C(=O)OC)OC(=O)C
• InChI: InChI=1S/C12H12O6/c1-7(13)18-8-4-5-9(11(14)16-2)10(6-8)12(15)17-3/h4-6H,1-3H3
• InChIKey: MJKJAEIWPTVMSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethyl 4-(acetyloxy)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dimethyl 4-(acetyloxy)phthalate
• Synonyms: 1,2,4-Benzenetricarboxylic acid trimethyl ester; Trimethyl trimellitate; Trimethyl 1,2,4-benzenetricarboxylate; 苯-1,2,4-三甲酸三甲酯

Database IDs

• CAS Number: 2459-10-1
• EC Number: 219-547-3
• MDL Number: MFCD00043629
• PubChem SID: 180681463
• PubChem CID: 42552855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5874608
• LogD (pH = 7.4): 1.5874608
• Log P: 1.5874608
• Molar Refractivity: 61.241 cm^3
• Polarizability: 23.716997 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-40°C
• Boiling Point: 193-195°C/12mm
• Flash Point: 182°C(360°F)

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 98%