3,5-dimethylhexan-3-ol

• ChemBase ID: 108093
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCC(C)(O)CC(C)C
• Canonical SMILES: CCC(CC(C)C)(O)C
• InChI: InChI=1S/C8H18O/c1-5-8(4,9)6-7(2)3/h7,9H,5-6H2,1-4H3
• InChIKey: INMGJWCKWKKMPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylhexan-3-ol
• IUPAC Traditional name: 3,5-dimethyl-3-hexanol
• Synonyms: Isobutyl ethyl methyl carbinol; 3,5-Dimethyl-3-hexanol; 3,5-DIMETHYL-3-HEXANOL; 3,5-二甲基-3-己醇

Database IDs

• CAS Number: 4209-91-0
• EC Number: 224-136-7
• MDL Number: MFCD00021823
• PubChem SID: 162093805
• PubChem CID: 98266

CALCULATED PROPERTIES

• Acid pKa: 19.416702
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.312015
• LogD (pH = 7.4): 2.312015
• Log P: 2.312015
• Molar Refractivity: 40.2645 cm^3
• Polarizability: 16.091919 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.83

Safety Information

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

DETAILS

MP Biomedicals - 05206062

MP Biomedicals Rare Chemical collection