2-(4-methylcyclohexyl)propan-2-yl acetate

• ChemBase ID: 111943
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: CC1CCC(CC1)C(C)(C)OC(=O)C
• Canonical SMILES: CC1CCC(CC1)C(OC(=O)C)(C)C
• InChI: InChI=1S/C12H22O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h9,11H,5-8H2,1-4H3
• InChIKey: HBNHCGDYYBMKJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylcyclohexyl)propan-2-yl acetate
• IUPAC Traditional name: 2-(4-methylcyclohexyl)propan-2-yl acetate
• Synonyms: DIHYDROTERPINYLACETATE

Database IDs

• CAS Number: 80-25-1
• PubChem SID: 162097486
• PubChem CID: 6631

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0210023
• LogD (pH = 7.4): 3.0210023
• Log P: 3.0210023
• Molar Refractivity: 56.7634 cm^3
• Polarizability: 22.865665 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221880

MP Biomedicals Rare Chemical collection