ethyl 3-(4-hydroxycyclohexyl)propanoate

• ChemBase ID: 78723
• Molecular Formular: C11H20O3
• Molecular Mass: 200.2747
• Monoisotopic Mass: 200.1412445
• SMILES: O(C(=O)CCC1CCC(CC1)O)CC
• Canonical SMILES: CCOC(=O)CCC1CCC(CC1)O
• InChI: InChI=1S/C11H20O3/c1-2-14-11(13)8-5-9-3-6-10(12)7-4-9/h9-10,12H,2-8H2,1H3
• InChIKey: OTALMIRCCGROCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(4-hydroxycyclohexyl)propanoate
• IUPAC Traditional name: ethyl 3-(4-hydroxycyclohexyl)propanoate
• Synonyms: 4-(3-Ethoxy-3-oxoprop-1-yl)cyclohexan-1-ol; Ethyl 3-(4-hydroxycyclohex-1-yl)propanoate

Database IDs

• CAS Number: 116941-06-1
• MDL Number: MFCD00115552
• PubChem SID: 162043486
• PubChem CID: 2774181

CALCULATED PROPERTIES

• Acid pKa: 18.082523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6393101
• LogD (pH = 7.4): 1.6393101
• Log P: 1.6393101
• Molar Refractivity: 54.2092 cm^3
• Polarizability: 21.656553 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant