1,2,4-trimethyl benzene-1,2,4-tricarboxylate

• ChemBase ID: 144875
• Molecular Formular: C12H12O6
• Molecular Mass: 252.22008
• Monoisotopic Mass: 252.0633881
• SMILES: COC(=O)c1ccc(c(c1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(ccc1C(=O)OC)C(=O)OC
• InChI: InChI=1S/C12H12O6/c1-16-10(13)7-4-5-8(11(14)17-2)9(6-7)12(15)18-3/h4-6H,1-3H3
• InChIKey: MJHNUUNSCNRGJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,4-trimethyl benzene-1,2,4-tricarboxylate
• IUPAC Traditional name: 1,2,4-trimethyl benzene-1,2,4-tricarboxylate
• Synonyms: Trimethyl trimellitate; Trimethyl 1,2,4-benzenetricarboxylate; 偏苯三酸三甲酯; 1,2,4-苯三羧酸三甲酯

Database IDs

• CAS Number: 2459-10-1
• EC Number: 219-547-3
• MDL Number: MFCD00043629
• PubChem SID: 162239087; 24854096
• PubChem CID: 17159

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: 23.711071 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(lit.)
• Boiling Point: 194 °C/12 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.261 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.523(lit.)
• Vapor Pressure: 0.01 mmHg ( 20 °C)

Safety Information

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

Product Information

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

DETAILS

Sigma Aldrich - 235318

Packaging
100 g in poly bottle