tris[5-methyl-2-(propan-2-yl)cyclohexyl] borate

• ChemBase ID: 303727
• Molecular Formular: C30H57BO3
• Molecular Mass: 476.58278
• Monoisotopic Mass: 476.44007608
• SMILES: O(C1CC(CCC1C(C)C)C)B(OC1CC(CCC1C(C)C)C)OC1CC(CCC1C(C)C)C
• Canonical SMILES: CC1CCC(C(C1)OB(OC1CC(C)CCC1C(C)C)OC1CC(C)CCC1C(C)C)C(C)C
• InChI: InChI=1S/C30H57BO3/c1-19(2)25-13-10-22(7)16-28(25)32-31(33-29-17-23(8)11-14-26(29)20(3)4)34-30-18-24(9)12-15-27(30)21(5)6/h19-30H,10-18H2,1-9H3
• InChIKey: APDCUDTVQNGARJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tris[5-methyl-2-(propan-2-yl)cyclohexyl] borate
• IUPAC Traditional name: tris(2-isopropyl-5-methylcyclohexyl) borate
• Synonyms: DL-Menthyl borate; DL-薄荷基硼酸盐

Database IDs

• CAS Number: 62697-74-9
• EC Number: 263-701-2
• MDL Number: MFCD00041735

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 10.8107
• LogD (pH = 7.4): 10.8107
• Log P: 10.8107
• Molar Refractivity: 138.6927 cm^3
• Polarizability: 57.893116 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• H Acceptors: 3

PROPERTIES

Physical Property

• Solubility: Soluble in chloroform, ether
• Apperance: Crystalline

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%