2,2-dimethylhexan-3-ol

• ChemBase ID: 109154
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCCC(O)C(C)(C)C
• Canonical SMILES: CCCC(C(C)(C)C)O
• InChI: InChI=1S/C8H18O/c1-5-6-7(9)8(2,3)4/h7,9H,5-6H2,1-4H3
• InChIKey: PFHLGQKVKALLMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylhexan-3-ol
• IUPAC Traditional name: 3-hexanol, 2,2-dimethyl-
• Synonyms: 2,2-DIMETHYL-3-HEXANOL; tert-Butyl n-propyl carbinol; 2,2-Dimethyl-3-hexanol; 2,2-二甲基-3-己醇

Database IDs

• CAS Number: 4209-90-9
• EC Number: 224-135-1
• MDL Number: MFCD00021929
• PubChem SID: 162094788
• PubChem CID: 98265

CALCULATED PROPERTIES

• Acid pKa: 19.472357
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.487393
• LogD (pH = 7.4): 2.4873931
• Log P: 2.4873931
• Molar Refractivity: 39.9474 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: 0.82

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%

DETAILS

MP Biomedicals - 05210048

MP Biomedicals Rare Chemical collection