4-ethyloctan-3-ol

• ChemBase ID: 295654
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: CCCCC(CC)C(CC)O
• Canonical SMILES: CCCCC(C(CC)O)CC
• InChI: InChI=1S/C10H22O/c1-4-7-8-9(5-2)10(11)6-3/h9-11H,4-8H2,1-3H3
• InChIKey: VXSHGJKAEKIELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyloctan-3-ol
• IUPAC Traditional name: 4-ethyloctan-3-ol
• Synonyms: 4-Ethyl-3-octanol, threo + erythro; 4-乙基-2-辛醇, 苏式赤式混合物

Database IDs

• CAS Number: 19781-26-1
• MDL Number: MFCD00046672
• PubChem SID: 180681185
• PubChem CID: 140600

CALCULATED PROPERTIES

• Acid pKa: 19.103046
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.443098
• LogD (pH = 7.4): 3.443098
• Log P: 3.443098
• Molar Refractivity: 49.3523 cm^3
• Polarizability: 19.78336 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

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: 99%