4-ethyloctan-2-ol

• ChemBase ID: 295569
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: CCCCC(CC)CC(C)O
• Canonical SMILES: CCCCC(CC(O)C)CC
• InChI: InChI=1S/C10H22O/c1-4-6-7-10(5-2)8-9(3)11/h9-11H,4-8H2,1-3H3
• InChIKey: GVKBTEISGUWZEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyloctan-2-ol
• IUPAC Traditional name: 4-ethyloctan-2-ol
• Synonyms: 4-Ethyl-2-octanol, erythro + threo; 4-乙基-2-辛醇, 苏式赤式混合物 98%

Database IDs

• CAS Number: 19780-78-0
• MDL Number: MFCD00046660
• PubChem SID: 180681100
• PubChem CID: 542469

CALCULATED PROPERTIES

• Acid pKa: 17.892742
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2871907
• LogD (pH = 7.4): 3.2871907
• Log P: 3.2871907
• Molar Refractivity: 49.5063 cm^3
• Polarizability: 19.78336 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4361

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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: 98%