2,3-dimethylhexan-3-ol

• ChemBase ID: 109156
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CCCC(C)(O)C(C)C
• Canonical SMILES: CCCC(C(C)C)(O)C
• InChI: InChI=1S/C8H18O/c1-5-6-8(4,9)7(2)3/h7,9H,5-6H2,1-4H3
• InChIKey: CGWJMIUMPDDHQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4166-46-5
• EC Number: 224-019-0
• MDL Number: MFCD00046594
• Beilstein Number: 1732656
• PubChem SID: 162106246
• PubChem CID: 107235

CALCULATED PROPERTIES

• Acid pKa: 19.75235
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3899686
• LogD (pH = 7.4): 2.3899689
• Log P: 2.3899689
• Molar Refractivity: 40.1875 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

• Boiling Point: 157-159°C
• Flash Point: 49°C(120°F)
• Refractive Index: 1.4340

Safety Information

• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 95%

DETAILS

MP Biomedicals - 05210062

MP Biomedicals Rare Chemical collection