1,3-diethyl 2-cyclohexylpropanedioate

• ChemBase ID: 41500
• Molecular Formular: C13H22O4
• Molecular Mass: 242.31138
• Monoisotopic Mass: 242.15180918
• SMILES: C(C(=O)OCC)(C(=O)OCC)C1CCCCC1
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)C1CCCCC1
• InChI: InChI=1S/C13H22O4/c1-3-16-12(14)11(13(15)17-4-2)10-8-6-5-7-9-10/h10-11H,3-9H2,1-2H3
• InChIKey: FUOPELSDMOAUBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-cyclohexylpropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-cyclohexylpropanedioate
• Synonyms: Diethyl 2-cyclohexylmalonate

Database IDs

• CAS Number: 2163-44-2
• MDL Number: MFCD00019363
• PubChem SID: 162046263
• PubChem CID: 240541

CALCULATED PROPERTIES

• Acid pKa: 14.029003
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.818841
• LogD (pH = 7.4): 2.8188407
• Log P: 2.818841
• Molar Refractivity: 63.7481 cm^3
• Polarizability: 25.502428 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%