ethyl 2-(1-hydroxycyclohexyl)acetate

• ChemBase ID: 68464
• Molecular Formular: C10H18O3
• Molecular Mass: 186.24812
• Monoisotopic Mass: 186.12559444
• SMILES: C(=O)(CC1(CCCCC1)O)OCC
• Canonical SMILES: CCOC(=O)CC1(O)CCCCC1
• InChI: InChI=1S/C10H18O3/c1-2-13-9(11)8-10(12)6-4-3-5-7-10/h12H,2-8H2,1H3
• InChIKey: VEWIMVJKELSRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(1-hydroxycyclohexyl)acetate
• IUPAC Traditional name: ethyl 2-(1-hydroxycyclohexyl)acetate
• Synonyms: Ethyl(1-hydroxycyclohexyl)acetate

Database IDs

• CAS Number: 5326-50-1
• MDL Number: MFCD00095227
• PubChem SID: 162034195
• PubChem CID: 219250

CALCULATED PROPERTIES

• Acid pKa: 14.510093
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4221603
• LogD (pH = 7.4): 1.4221601
• Log P: 1.4221603
• Molar Refractivity: 49.4668 cm^3
• Polarizability: 19.82119 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%