2-methylcyclohexyl propanoate

• ChemBase ID: 111780
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: CCC(=O)OC1CCCCC1C
• Canonical SMILES: CCC(=O)OC1CCCCC1C
• InChI: InChI=1S/C10H18O2/c1-3-10(11)12-9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3
• InChIKey: ROGMVGDZNVAXSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylcyclohexyl propanoate
• IUPAC Traditional name: 2-methylcyclohexyl propanoate
• Synonyms: 2,6-DIMETHYL CYCLOHEXYL ACETATE

Database IDs

• PubChem SID: 162106528
• PubChem CID: 546179

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7873275
• LogD (pH = 7.4): 2.7873275
• Log P: 2.7873275
• Molar Refractivity: 47.525497 cm^3
• Polarizability: 19.182886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05220910

MP Biomedicals Rare Chemical collection