2,4-dimethylpentan-2-ol

• ChemBase ID: 107521
• Molecular Formular: C7H16O
• Molecular Mass: 116.20134
• Monoisotopic Mass: 116.12011513
• SMILES: CC(C)CC(C)(C)O
• Canonical SMILES: CC(CC(O)(C)C)C
• InChI: InChI=1S/C7H16O/c1-6(2)5-7(3,4)8/h6,8H,5H2,1-4H3
• InChIKey: FMLSQAUAAGVTJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylpentan-2-ol
• IUPAC Traditional name: 2,4-dimethyl-2-pentanol
• Synonyms: 2,4-DIMETHYL-2-PENTANOL; Isobutyl dimethyl carbinol; 2,4-Dimethyl-2-pentanol; 2,4-二甲基-2-戊醇

Database IDs

• CAS Number: 625-06-9
• EC Number: 210-877-3
• MDL Number: MFCD00021811
• Beilstein Number: 1731623
• PubChem SID: 162094588
• PubChem CID: 12235

CALCULATED PROPERTIES

• Acid pKa: 18.851866
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7894926
• LogD (pH = 7.4): 1.7894927
• Log P: 1.7894927
• Molar Refractivity: 35.7405 cm^3
• Polarizability: 14.24668 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132-134°C
• Flash Point: 38°C(100°F)
• Density: 0.810
• Refractive Index: 1.4170

Safety Information

• UN Number: UN1987
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• 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: 96%

DETAILS

MP Biomedicals - 05204056

MP Biomedicals Rare Chemical collection