4,7-dimethyloctan-4-ol

• ChemBase ID: 109157
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: CCCC(C)(O)CCC(C)C
• Canonical SMILES: CCCC(CCC(C)C)(O)C
• InChI: InChI=1S/C10H22O/c1-5-7-10(4,11)8-6-9(2)3/h9,11H,5-8H2,1-4H3
• InChIKey: OTISWHNJCUMBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyloctan-4-ol
• IUPAC Traditional name: 4,7-dimethyloctan-4-ol
• Synonyms: 2,5-DIMETHYL-5-OCTANOL; Isopentyl n-propyl methyl carbinol; 4,7-Dimethyl-4-octanol; 4,7-二甲基-4-辛醇

Database IDs

• CAS Number: 19781-13-6
• EC Number: 243-306-1
• MDL Number: MFCD00046603
• PubChem SID: 162106271
• PubChem CID: 89224

CALCULATED PROPERTIES

• Acid pKa: 19.302496
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2011523
• LogD (pH = 7.4): 3.2011526
• Log P: 3.2011526
• Molar Refractivity: 49.4665 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: 23-26-37-60
• 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%

DETAILS

MP Biomedicals - 05210063

MP Biomedicals Rare Chemical collection