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

• ChemBase ID: 138464
• Molecular Formular: C21H36O6
• Molecular Mass: 384.50694
• Monoisotopic Mass: 384.25118887
• SMILES: CCC[C@]1(C[C@@](C[C@@](C1)(C(=O)OC)CCC)(C(=O)OC)CCC)C(=O)OC
• Canonical SMILES: CCC[C@@]1(C[C@](CCC)(C[C@@](C1)(CCC)C(=O)OC)C(=O)OC)C(=O)OC
• InChI: InChI=1S/C21H36O6/c1-7-10-19(16(22)25-4)13-20(11-8-2,17(23)26-5)15-21(14-19,12-9-3)18(24)27-6/h7-15H2,1-6H3/t19-,20+,21-
• InChIKey: AAQNYVRSASCAJP-WKCHPHFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethyl (1s,3R,5S)-1,3,5-tripropylcyclohexane-1,3,5-tricarboxylate
• IUPAC Traditional name: 1,3,5-trimethyl (1s,3R,5S)-1,3,5-tripropylcyclohexane-1,3,5-tricarboxylate
• Synonyms: Trimethyl cis,cis-1,3,5-tripropyl-1,3,5-cyclohexanetricarboxylate; 顺,顺-1,3,5-三丙基-1,3,5-环己烷三羧酸三甲酯

Database IDs

• CAS Number: 131589-70-3
• MDL Number: MFCD00274620
• PubChem SID: 24867300; 162232720
• PubChem CID: 3662046

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.108783
• LogD (pH = 7.4): 5.108783
• Log P: 5.108783
• Molar Refractivity: 101.742 cm^3
• Polarizability: 41.005226 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 114-116 °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: 97%
• Empirical Formula (Hill Notation): C21H36O6