(1R,3S,5s)-1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid

• ChemBase ID: 138538
• Molecular Formular: C18H30O6
• Molecular Mass: 342.4272
• Monoisotopic Mass: 342.20423868
• SMILES: CCC[C@]1(C[C@@](C[C@@](C1)(C(=O)O)CCC)(C(=O)O)CCC)C(=O)O
• Canonical SMILES: CCC[C@@]1(C[C@](CCC)(C[C@@](C1)(CCC)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C18H30O6/c1-4-7-16(13(19)20)10-17(8-5-2,14(21)22)12-18(11-16,9-6-3)15(23)24/h4-12H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)/t16-,17+,18-
• InChIKey: BDWSRDPGOKDJSS-BCDXTJNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3S,5s)-1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid
• IUPAC Traditional name: (1R,3S,5s)-1,3,5-tripropylcyclohexane-1,3,5-tricarboxylic acid
• Synonyms: cis,cis-1,3,5-Tripropyl-1,3,5-cyclohexanetricarboxylic acid; 顺,顺-1,3,5-三丙基-1,3,5-环己基三羧酸

Database IDs

• CAS Number: 129063-52-1
• MDL Number: MFCD00274212
• PubChem SID: 162232793
• PubChem CID: 3911229

CALCULATED PROPERTIES

• Polar Surface Area: 111.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.9609032
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.5625837
• LogD (pH = 7.4): -3.6934433
• Log P: 4.6711006
• Molar Refractivity: 87.4347 cm^3
• Polarizability: 34.7743 Å^3

PROPERTIES

Physical Property

• Melting Point: 200-205 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H30O6