5-ethylnonan-3-ol

• ChemBase ID: 295601
• Molecular Formular: C11H24O
• Molecular Mass: 172.30766
• Monoisotopic Mass: 172.18271539
• SMILES: CCCCC(CC)CC(CC)O
• Canonical SMILES: CCCCC(CC(CC)O)CC
• InChI: InChI=1S/C11H24O/c1-4-7-8-10(5-2)9-11(12)6-3/h10-12H,4-9H2,1-3H3
• InChIKey: DWMKGYOHPSYFCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethylnonan-3-ol
• IUPAC Traditional name: 5-ethylnonan-3-ol
• Synonyms: 5-Ethyl-3-nonanol, erythro + threo; 5-乙基-3-壬醇, 赤式+苏式

Database IDs

• CAS Number: 19780-71-3
• MDL Number: MFCD00046677
• PubChem SID: 180681132
• PubChem CID: 519707

CALCULATED PROPERTIES

• Acid pKa: 18.484137
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.8097131
• LogD (pH = 7.4): 3.8097131
• Log P: 3.8097131
• Molar Refractivity: 54.0303 cm^3
• Polarizability: 21.629404 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 99%