propyl 3-cyclohexylpropanoate

• ChemBase ID: 276446
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: C(=O)(CCC1CCCCC1)OCCC
• Canonical SMILES: CCCOC(=O)CCC1CCCCC1
• InChI: InChI=1S/C12H22O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h11H,2-10H2,1H3
• InChIKey: VJHKCGDZSIWOCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 3-cyclohexylpropanoate
• IUPAC Traditional name: propyl 3-cyclohexylpropanoate
• Synonyms: propyl 3-cyclohexylpropanoate

Database IDs

• MDL Number: MFCD12178126
• PubChem SID: 164332356
• PubChem CID: 251209

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.548551
• LogD (pH = 7.4): 3.548551
• Log P: 3.548551
• Molar Refractivity: 57.0637 cm^3
• Polarizability: 22.865665 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.419

Product Information

• Purity: 95%