decan-4-ol

• ChemBase ID: 111706
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: CCCCCCC(O)CCC
• Canonical SMILES: CCCCCCC(CCC)O
• InChI: InChI=1S/C10H22O/c1-3-5-6-7-9-10(11)8-4-2/h10-11H,3-9H2,1-2H3
• InChIKey: DTDMYWXTWWFLGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decan-4-ol
• IUPAC Traditional name: 4-decanol
• Synonyms: 4-DECANOL; n-Hexyl n-propyl carbinol; 4-Decanol; 4-正癸醇

Database IDs

• CAS Number: 2051-31-2
• EC Number: 218-117-2
• MDL Number: MFCD00039627
• Beilstein Number: 1735252
• PubChem SID: 162096627
• PubChem CID: 16320

CALCULATED PROPERTIES

• Acid pKa: 18.516277
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5226939
• LogD (pH = 7.4): 3.522694
• Log P: 3.522694
• Molar Refractivity: 49.4817 cm^3
• Polarizability: 19.78336 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 210-211°C
• Flash Point: 82°C(179°F)
• Density: 0.828
• Refractive Index: 1.4320

Safety Information

• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 97+%

DETAILS

MP Biomedicals - 05220485

MP Biomedicals Rare Chemical collection