2,5-dimethylhexan-3-ol

• ChemBase ID: 109877
• Molecular Formular: C8H18O
• Molecular Mass: 130.22792
• Monoisotopic Mass: 130.1357652
• SMILES: CC(C)CC(O)C(C)C
• Canonical SMILES: CC(CC(C(C)C)O)C
• InChI: InChI=1S/C8H18O/c1-6(2)5-8(9)7(3)4/h6-9H,5H2,1-4H3
• InChIKey: SNKTZHPOKPYBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylhexan-3-ol
• IUPAC Traditional name: 3-hexanol, 2,5-dimethyl-
• Synonyms: 2,5-DIMETHYL-3-HEXANOL; Isobutyl isopropyl carbinol; 2,5-Dimethyl-3-hexanol; 2,5-二甲基-3-己醇

Database IDs

• CAS Number: 19550-07-3
• EC Number: 243-152-5
• MDL Number: MFCD00026452
• PubChem SID: 162096321
• PubChem CID: 89183

CALCULATED PROPERTIES

• Acid pKa: 19.150915
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3964112
• LogD (pH = 7.4): 2.3964112
• Log P: 2.3964112
• Molar Refractivity: 40.0979 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: 98%

DETAILS

MP Biomedicals - 05212865

MP Biomedicals Rare Chemical collection