2,2-dimethyloctan-3-ol

• ChemBase ID: 295603
• Molecular Formular: C10H22O
• Molecular Mass: 158.28108
• Monoisotopic Mass: 158.16706532
• SMILES: CCCCCC(C(C)(C)C)O
• Canonical SMILES: CCCCCC(C(C)(C)C)O
• InChI: InChI=1S/C10H22O/c1-5-6-7-8-9(11)10(2,3)4/h9,11H,5-8H2,1-4H3
• InChIKey: AZIWNYAWODSERA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyloctan-3-ol
• IUPAC Traditional name: 2,2-dimethyloctan-3-ol
• Synonyms: n-Pentyl tert-butyl carbinol; 2,2-Dimethyl-3-octanol; 2,2-二甲基-3-辛醇

Database IDs

• CAS Number: 19841-72-6
• MDL Number: MFCD00021945
• PubChem SID: 180681134
• PubChem CID: 140618

CALCULATED PROPERTIES

• Acid pKa: 19.408377
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3765302
• LogD (pH = 7.4): 3.3765304
• Log P: 3.3765304
• Molar Refractivity: 49.1494 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
• 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%