2-methylpent-1-en-3-ol

• ChemBase ID: 108427
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CCC(O)C(=C)C
• Canonical SMILES: CCC(C(=C)C)O
• InChI: InChI=1S/C6H12O/c1-4-6(7)5(2)3/h6-7H,2,4H2,1,3H3
• InChIKey: DHNPVHJGKASNBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpent-1-en-3-ol
• IUPAC Traditional name: 2-methyl-1-penten-3-ol
• Synonyms: 2-METHYL-1-PENTEN-3-OL

Database IDs

• CAS Number: 2088-07-5
• PubChem SID: 162094378
• PubChem CID: 16399

CALCULATED PROPERTIES

• Acid pKa: 17.96067
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3951315
• LogD (pH = 7.4): 1.3951315
• Log P: 1.3951315
• Molar Refractivity: 30.6488 cm^3
• Polarizability: 12.164464 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: SB3490000

DETAILS

MP Biomedicals - 05207312

MP Biomedicals Rare Chemical collection