ethyl 1-hydroxycyclopropane-1-carboxylate

• ChemBase ID: 78024
• Molecular Formular: C6H10O3
• Molecular Mass: 130.1418
• Monoisotopic Mass: 130.06299418
• SMILES: OC1(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1(O)CC1
• InChI: InChI=1S/C6H10O3/c1-2-9-5(7)6(8)3-4-6/h8H,2-4H2,1H3
• InChIKey: DPMGQZGXWRHYPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-hydroxycyclopropane-1-carboxylate
• IUPAC Traditional name: ethyl 1-hydroxycyclopropane-1-carboxylate
• Synonyms: 1-(Ethoxycarbonyl)cyclopropan-1-ol; Ethyl 1-hydroxycyclopropane-1-carboxylate

Database IDs

• CAS Number: 137682-89-4
• MDL Number: MFCD01863257
• PubChem SID: 162042859
• PubChem CID: 2733706

CALCULATED PROPERTIES

• Acid pKa: 12.612863
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15581991
• LogD (pH = 7.4): 0.15581729
• Log P: 0.15581994
• Molar Refractivity: 31.1146 cm^3
• Polarizability: 12.506425 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78°C/15mm

Safety Information

• Storage Warning: Irritant