2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl chloroformate

• ChemBase ID: 103118
• Molecular Formular: C28H45ClO2
• Molecular Mass: 449.1087
• Monoisotopic Mass: 448.31080836
• SMILES: CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)Cl
• Canonical SMILES: CC(CCCC(C1CCC2C1(C)CCC1C2CC=C2C1(C)CCC(C2)OC(=O)Cl)C)C
• InChI: InChI=1S/C28H45ClO2/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(31-26(29)30)13-15-27(20,4)25(22)14-16-28(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3
• InChIKey: QNEPTKZEXBPDLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl chloroformate
• IUPAC Traditional name: 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl chloroformate
• Synonyms: CHOLESTERYL CHLOROFORMATE

Database IDs

• CAS Number: 7144-08-3
• EC Number: 230-447-9
• PubChem SID: 162091247
• PubChem CID: 541276

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.560741
• LogD (pH = 7.4): 8.560741
• Log P: 8.560741
• Molar Refractivity: 130.481 cm^3
• Polarizability: 51.776188 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 115-117°C

Safety Information

• Storage Condition: 2-8°C, Desiccate
• UN Number: 1759
• Hazard Class: 8
• Packing Group: II
• Australian Hazchem: 2X
• Risk Statements: R:34
• Safety Statements: S:26-27/28-36/37/39-46-64
• EU Classification: C10
• EU Hazard Identification Number: 8B
• Emergency Response Guidebook(ERG) Number: 154

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 02150676

Crystalline
Purity: 98%