1,3,5-trimethyl (1R,3S,5s)-cyclohexane-1,3,5-tricarboxylate

• ChemBase ID: 146613
• Molecular Formular: C12H18O6
• Molecular Mass: 258.26772
• Monoisotopic Mass: 258.1103383
• SMILES: COC(=O)[C@H]1C[C@H](C[C@H](C1)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](C[C@@H](C1)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C12H18O6/c1-16-10(13)7-4-8(11(14)17-2)6-9(5-7)12(15)18-3/h7-9H,4-6H2,1-3H3/t7-,8+,9-
• InChIKey: ZZNOMLSSCRBRJS-AYMMMOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl (1R,3S,5s)-cyclohexane-1,3,5-tricarboxylate
• IUPAC Traditional name: 1,3,5-trimethyl (1R,3S,5s)-cyclohexane-1,3,5-tricarboxylate
• Synonyms: Trimethyl cis,cis-1,3,5-cyclohexanetricarboxylate; 顺,顺-1,3,5-环己三羧酸甲酯

Database IDs

• CAS Number: 6998-83-0
• MDL Number: MFCD00134230
• PubChem SID: 24862303; 162240807
• PubChem CID: 247401

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7733277
• LogD (pH = 7.4): 0.7733277
• Log P: 0.7733277
• Molar Refractivity: 60.633 cm^3
• Polarizability: 24.545218 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46-49 °C(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: C6H9(CO2CH3)3

DETAILS

Sigma Aldrich - 362298

Packaging
1, 5 g in glass bottle