decan-3-ol

• ChemBase ID: 112311
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: CCCCCCCC(O)CC
• Canonical SMILES: CCCCCCCC(CC)O
• InChI: InChI=1S/C10H22O/c1-3-5-6-7-8-9-10(11)4-2/h10-11H,3-9H2,1-2H3
• InChIKey: ICEQLCZWZXUUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decan-3-ol
• IUPAC Traditional name: decan-3-ol
• Synonyms: 3-DECANOL; Ethyl n-heptyl carbinol; 3-Decanol; 3-正癸醇

Database IDs

• CAS Number: 1565-81-7
• MDL Number: MFCD00021956
• Beilstein Number: 1719658
• PubChem SID: 162097509
• PubChem CID: 519158

CALCULATED PROPERTIES

• Acid pKa: 18.251219
• 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: 213°C
• Flash Point: 99°C(210°F)
• Density: 0.830
• Refractive Index: 1.4350

Safety Information

• TSCA Listed: 是

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05223464

MP Biomedicals Rare Chemical collection