2,4-dimethylpent-4-en-2-ol

• ChemBase ID: 112877
• Molecular Formular: C7H14O
• Molecular Mass: 114.18546
• Monoisotopic Mass: 114.10446507
• SMILES: CC(=C)CC(C)(C)O
• Canonical SMILES: CC(=C)CC(O)(C)C
• InChI: InChI=1S/C7H14O/c1-6(2)5-7(3,4)8/h8H,1,5H2,2-4H3
• InChIKey: YYWMKLMWCPTKDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylpent-4-en-2-ol
• IUPAC Traditional name: 2,4-dimethylpent-4-en-2-ol
• Synonyms: 2,4-DIMETHYL-4-PENTEN-2-OL; Dimethyl methallyl carbinol; 2,4-Dimethyl-4-penten-2-ol; 2,4-二甲基-4-戊烯-2-醇

Database IDs

• CAS Number: 19781-53-4
• MDL Number: MFCD00039615
• PubChem SID: 162097729
• PubChem CID: 140605

CALCULATED PROPERTIES

• Acid pKa: 18.808094
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4418468
• LogD (pH = 7.4): 1.441847
• Log P: 1.441847
• Molar Refractivity: 35.518 cm^3
• Polarizability: 14.010049 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• UN Number: UN1987
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• Safety Statements: 7-33-60
• 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: 97%

DETAILS

MP Biomedicals - 05226361

MP Biomedicals Rare Chemical collection