ethyl 3-hydroxycyclohexane-1-carboxylate

• ChemBase ID: 143374
• Molecular Formular: C9H16O3
• Molecular Mass: 172.22154
• Monoisotopic Mass: 172.10994437
• SMILES: CCOC(=O)C1CCCC(C1)O
• Canonical SMILES: CCOC(=O)C1CCCC(C1)O
• InChI: InChI=1S/C9H16O3/c1-2-12-9(11)7-4-3-5-8(10)6-7/h7-8,10H,2-6H2,1H3
• InChIKey: BGAOLPQGOBDXBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-hydroxycyclohexane-1-carboxylate
• IUPAC Traditional name: ethyl 3-hydroxycyclohexane-1-carboxylate
• Synonyms: Ethyl 3-hydroxycyclohexanecarboxylate

Database IDs

• CAS Number: 94160-25-5
• EC Number: 303-308-6
• MDL Number: MFCD00205586
• PubChem SID: 162237594
• PubChem CID: 3023897

CALCULATED PROPERTIES

• Acid pKa: 15.2317295
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.00614
• LogD (pH = 7.4): 1.00614
• Log P: 1.00614
• Molar Refractivity: 45.0331 cm^3
• Polarizability: 17.987812 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >110 °C; >230 °F
• Density: 1.067 g/mL at 25 °C

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H16O3

DETAILS

Sigma Aldrich - 733059

Packaging
5 g in glass bottle