2,4,6-trimethylheptan-4-ol

• ChemBase ID: 295574
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: CC(C)CC(C)(CC(C)C)O
• Canonical SMILES: CC(CC(CC(C)C)(O)C)C
• InChI: InChI=1S/C10H22O/c1-8(2)6-10(5,11)7-9(3)4/h8-9,11H,6-7H2,1-5H3
• InChIKey: QSVYJSJPLCSACO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethylheptan-4-ol
• IUPAC Traditional name: 2,4,6-trimethylheptan-4-ol
• Synonyms: Diisobutyl methyl carbinol; 2,4,6-Trimethyl-4-heptanol; 2,4,6-三甲基-4-庚醇

Database IDs

• CAS Number: 60836-07-9
• MDL Number: MFCD00048354
• PubChem SID: 180681105
• PubChem CID: 143748

CALCULATED PROPERTIES

• Acid pKa: 19.950632
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0436027
• LogD (pH = 7.4): 3.043603
• Log P: 3.043603
• Molar Refractivity: 49.4141 cm^3
• Polarizability: 19.78336 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• 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: 97%