1,3-dimethyl 5-(acetyloxy)benzene-1,3-dicarboxylate

• ChemBase ID: 295766
• Molecular Formular: C12H12O6
• Molecular Mass: 252.22008
• Monoisotopic Mass: 252.0633881
• SMILES: CC(=O)Oc1cc(cc(c1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC(=O)C)cc(c1)C(=O)OC
• InChI: InChI=1S/C12H12O6/c1-7(13)18-10-5-8(11(14)16-2)4-9(6-10)12(15)17-3/h4-6H,1-3H3
• InChIKey: IPCBPGWYWMLXMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-(acetyloxy)benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-(acetyloxy)benzene-1,3-dicarboxylate
• Synonyms: 1,3,5-Benzenetricarboxylic acid trimethyl ester; Trimethyl trimesate; Trimethyl 1,3,5-benzenetricarboxylate; 苯-1,3,5-三甲酸三甲酯

Database IDs

• CAS Number: 2672-58-4
• EC Number: 220-215-5
• MDL Number: MFCD00008434
• Beilstein Number: 2219698
• PubChem SID: 180681297
• PubChem CID: 14082572

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: 23.714367 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-147°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%