2,5-dimethylhexan-2-ol

• ChemBase ID: 107254
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CC(C)CCC(C)(C)O
• Canonical SMILES: CC(CCC(O)(C)C)C
• InChI: InChI=1S/C8H18O/c1-7(2)5-6-8(3,4)9/h7,9H,5-6H2,1-4H3
• InChIKey: JPUIYNHIEXIFMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylhexan-2-ol
• IUPAC Traditional name: 2-hexanol, 2,5-dimethyl-, (S)-
• Synonyms: 2,5-DIMETHYL-2-HEXANOL; Dimethyl isoamyl carbinol; 2,5-Dimethyl-2-hexanol; 2,5-二甲基-2-己醇

Database IDs

• CAS Number: 3730-60-7
• EC Number: 223-085-8
• MDL Number: MFCD00021814
• Beilstein Number: 1732761
• PubChem SID: 162093408
• PubChem CID: 19506

CALCULATED PROPERTIES

• Acid pKa: 18.444912
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2340612
• LogD (pH = 7.4): 2.2340615
• Log P: 2.2340615
• Molar Refractivity: 40.3415 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: 155-156°C
• Flash Point: 52°C(125°F)
• Refractive Index: 1.4220

Safety Information

• UN Number: UN1987
• 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: 98%

DETAILS

MP Biomedicals - 05203067

MP Biomedicals Rare Chemical collection