1,3,5-tris(prop-2-en-1-yl) benzene-1,3,5-tricarboxylate

• ChemBase ID: 138299
• Molecular Formular: C18H18O6
• Molecular Mass: 330.33192
• Monoisotopic Mass: 330.1103383
• SMILES: C=CCOC(=O)c1cc(cc(c1)C(=O)OCC=C)C(=O)OCC=C
• Canonical SMILES: C=CCOC(=O)c1cc(cc(c1)C(=O)OCC=C)C(=O)OCC=C
• InChI: InChI=1S/C18H18O6/c1-4-7-22-16(19)13-10-14(17(20)23-8-5-2)12-15(11-13)18(21)24-9-6-3/h4-6,10-12H,1-3,7-9H2
• InChIKey: VOSUIKFOFHZNED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tris(prop-2-en-1-yl) benzene-1,3,5-tricarboxylate
• IUPAC Traditional name: 1,3,5-tris(prop-2-en-1-yl) benzene-1,3,5-tricarboxylate
• Synonyms: Triallyl trimesate; Triallyl 1,3,5-benzenetricarboxylate; 苯均三酸三烯丙基酯; 1,3,5-苯均三酸三烯丙基酯

Database IDs

• CAS Number: 17832-16-5
• EC Number: 241-791-4
• MDL Number: MFCD00008647
• PubChem SID: 162232555; 24853504
• PubChem CID: 87328

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1774263
• LogD (pH = 7.4): 4.1774263
• Log P: 4.1774263
• Molar Refractivity: 89.622 cm^3
• Polarizability: 33.937344 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-34 °C(lit.)
• Boiling Point: 175-190 °C/0.1 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F

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(CO2CH2CH=CH2)3

DETAILS

Sigma Aldrich - 225533

Application
Polymer cross-linking agent