ethyl N-(4-hydroxycyclohexyl)carbamate

• ChemBase ID: 261883
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C(=O)(NC1CCC(CC1)O)OCC
• Canonical SMILES: CCOC(=O)NC1CCC(CC1)O
• InChI: InChI=1S/C9H17NO3/c1-2-13-9(12)10-7-3-5-8(11)6-4-7/h7-8,11H,2-6H2,1H3,(H,10,12)
• InChIKey: LYNCTVPCPODSQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl N-(4-hydroxycyclohexyl)carbamate
• IUPAC Traditional name: ethyl N-(4-hydroxycyclohexyl)carbamate
• Synonyms: ethyl N-(4-hydroxycyclohexyl)carbamate

Database IDs

• MDL Number: MFCD11168134
• PubChem SID: 164317793
• PubChem CID: 15389004

CALCULATED PROPERTIES

• Acid pKa: 14.914677
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5820388
• LogD (pH = 7.4): 0.5820388
• Log P: 0.5820388
• Molar Refractivity: 48.4185 cm^3
• Polarizability: 19.142935 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 0.315

Product Information

• Purity: 95%