3,4-diethylhexan-3-ol

• ChemBase ID: 295656
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: C(C)C(CC)(C(CC)CC)O
• Canonical SMILES: CCC(C(CC)(CC)O)CC
• InChI: InChI=1S/C10H22O/c1-5-9(6-2)10(11,7-3)8-4/h9,11H,5-8H2,1-4H3
• InChIKey: WKHFIEUDEJOTPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethylhexan-3-ol
• IUPAC Traditional name: 3,4-diethylhexan-3-ol
• Synonyms: 3,4-Diethyl-3-hexanol, erythro + threo; 3,4-二乙基-3-己醇,赤式+苏式

Database IDs

• CAS Number: 19398-78-8
• MDL Number: MFCD00021832
• PubChem SID: 180681187
• PubChem CID: 140528

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3570595
• LogD (pH = 7.4): 3.35706
• Log P: 3.35706
• Molar Refractivity: 49.3125 cm^3
• Polarizability: 19.78336 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• 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: 97%