1,3,5-trimethyl benzene-1,3,5-tricarboxylate

• ChemBase ID: 150906
• Molecular Formular: C12H12O6
• Molecular Mass: 252.22008
• Monoisotopic Mass: 252.0633881
• SMILES: COC(=O)c1cc(cc(c1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(cc(c1)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C12H12O6/c1-16-10(13)7-4-8(11(14)17-2)6-9(5-7)12(15)18-3/h4-6H,1-3H3
• InChIKey: RGCHNYAILFZUPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl benzene-1,3,5-tricarboxylate
• IUPAC Traditional name: 1,3,5-trimethyl benzene-1,3,5-tricarboxylate
• Synonyms: Trimethyl 1,3,5-benzenetricarboxylate; Trimethyl benzene-1,3,5-tricarboxylate; 1,3,5-苯三羧酸三甲酯

Database IDs

• CAS Number: 2672-58-4
• EC Number: 220-215-5
• MDL Number: MFCD00008434
• PubChem SID: 24847255; 162245066
• PubChem CID: 75881

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9836767
• LogD (pH = 7.4): 1.9836767
• Log P: 1.9836767
• Molar Refractivity: 62.1339 cm^3
• Polarizability: 23.707455 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 98%
• Linear Formula: C6H3(CO2CH3)3

DETAILS

Sigma Aldrich - 115983

Packaging
25, 100 g in poly bottle
5 g in glass bottle