3,4-dimethylhexan-2-ol

• ChemBase ID: 295590
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCC(C)C(C)C(C)O
• Canonical SMILES: CCC(C(C(O)C)C)C
• InChI: InChI=1S/C8H18O/c1-5-6(2)7(3)8(4)9/h6-9H,5H2,1-4H3
• InChIKey: LBJWJHMCZHKLQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylhexan-2-ol
• IUPAC Traditional name: 2-hexanol, 3,4-dimethyl-
• Synonyms: 3,4-Dimethyl-2-hexanol, erythro + threo; 3,4-二甲基-2-己醇, 赤式+苏式

Database IDs

• CAS Number: 31350-88-6
• MDL Number: MFCD00021887
• PubChem SID: 180681121
• PubChem CID: 140547

CALCULATED PROPERTIES

• Acid pKa: 18.516457
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3184576
• LogD (pH = 7.4): 2.3184576
• Log P: 2.3184576
• Molar Refractivity: 40.1749 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• 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: 98%