cyclohexyl hexanoate

• ChemBase ID: 109626
• Molecular Formular: C12H22O2
• Molecular Mass: 198.30188
• Monoisotopic Mass: 198.16197994
• SMILES: CCCCCC(=O)OC1CCCCC1
• Canonical SMILES: CCCCCC(=O)OC1CCCCC1
• InChI: InChI=1S/C12H22O2/c1-2-3-5-10-12(13)14-11-8-6-4-7-9-11/h11H,2-10H2,1H3
• InChIKey: DTNOERNOMHQUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl hexanoate
• IUPAC Traditional name: cyclohexyl hexanoate
• Synonyms: CYCLOHEXYL CAPROATE; Cyclohexyl caproate; Hexanoic acid cyclohexyl ester; Cyclohexyl hexanoate; 己酸环己酯

Database IDs

• CAS Number: 6243-10-3
• EC Number: 228-354-3
• MDL Number: MFCD00046356
• PubChem SID: 162095159
• PubChem CID: 80388

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7560606
• LogD (pH = 7.4): 3.7560606
• Log P: 3.7560606
• Molar Refractivity: 56.8569 cm^3
• Polarizability: 22.865665 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%

DETAILS

MP Biomedicals - 05211910

MP Biomedicals Rare Chemical collection