ethyl 1-methylcyclohexane-1-carboxylate

• ChemBase ID: 282756
• Molecular Formular: C10H18O2
• Molecular Mass: 170.24872
• Monoisotopic Mass: 170.13067982
• SMILES: C(=O)(C1(C)CCCCC1)OCC
• Canonical SMILES: CCOC(=O)C1(C)CCCCC1
• InChI: InChI=1S/C10H18O2/c1-3-12-9(11)10(2)7-5-4-6-8-10/h3-8H2,1-2H3
• InChIKey: HXFNWTAAWUHDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-methylcyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 1-methylcyclohexane-1-carboxylate
• Synonyms: ethyl 1-methylcyclohexane-1-carboxylate

Database IDs

• MDL Number: MFCD12025266
• PubChem SID: 180668287
• PubChem CID: 14460242

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9488728
• LogD (pH = 7.4): 2.9488728
• Log P: 2.9488728
• Molar Refractivity: 47.8646 cm^3
• Polarizability: 19.182886 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.261

Product Information

• Purity: 95%