3-methylpent-3-en-1-ol

• ChemBase ID: 112670
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: C/C=C(\C)/CCO
• Canonical SMILES: C/C(=C\C)/CCO
• InChI: InChI=1S/C6H12O/c1-3-6(2)4-5-7/h3,7H,4-5H2,1-2H3
• InChIKey: SZPKMIRLEAFMBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpent-3-en-1-ol
• IUPAC Traditional name: 3-methylpent-3-en-1-ol
• Synonyms: 3-METHYL-3-PENTEN-1-OL

Database IDs

• PubChem SID: 162106838
• PubChem CID: 5362800

CALCULATED PROPERTIES

• Acid pKa: 17.035896
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1313303
• LogD (pH = 7.4): 1.1313303
• Log P: 1.1313303
• Molar Refractivity: 32.1345 cm^3
• Polarizability: 12.164464 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114°C

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:10
• Safety Statements: S:9-16-29

DETAILS

MP Biomedicals - 05225253

MP Biomedicals Rare Chemical collection