1-cyclohexylbutan-1-ol

• ChemBase ID: 295580
• Molecular Formular: C10H20O
• Molecular Mass: 156.2652
• Monoisotopic Mass: 156.15141526
• SMILES: CCCC(C1CCCCC1)O
• Canonical SMILES: CCCC(C1CCCCC1)O
• InChI: InChI=1S/C10H20O/c1-2-6-10(11)9-7-4-3-5-8-9/h9-11H,2-8H2,1H3
• InChIKey: MTUCYAOJXPTLHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexylbutan-1-ol
• IUPAC Traditional name: 1-cyclohexylbutan-1-ol
• Synonyms: n-Propyl cyclohexyl carbinol; 1-Cyclohexyl-1-butanol; 1-环己基-1-丁醇

Database IDs

• CAS Number: 4352-42-5
• EC Number: 224-419-5
• MDL Number: MFCD00019360
• PubChem SID: 180681111
• PubChem CID: 107269

CALCULATED PROPERTIES

• Acid pKa: 19.344385
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.979372
• LogD (pH = 7.4): 2.9793723
• Log P: 2.9793723
• Molar Refractivity: 47.5501 cm^3
• Polarizability: 19.046404 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-104°C/4mm
• Flash Point: 108°C(228°F)
• Density: 0.902
• Refractive Index: 1.4650

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%