3-(2H3)methyl(4,4,4-2H3)but-2-en-1-ol

• ChemBase ID: 173419
• Molecular Formular: C5H10O
• Molecular Mass: 86.1323
• Monoisotopic Mass: 86.07316494
• SMILES: C(=CCO)(C)C
• Canonical SMILES: OCC=C(C)C
• InChI: InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
• InChIKey: ASUAYTHWZCLXAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^2H₃)methyl(4,4,4-^2H₃)but-2-en-1-ol
• IUPAC Traditional name: 3-(^2H₃)methyl(4,4,4-^2H₃)but-2-en-1-ol
• Synonyms: 2-Methyl-2-buten-4-ol-d6; 3,3-Dimethylallyl Alcohol-d6; 3-Methylcrotyl Alcohol-d6; NSC 158709-d6; Prenol-d6; 3-Methyl-2-buten-1-ol-d6 (d5 Major)(Contain ~3% d0)

Database IDs

• CAS Number: 53439-16-0
• PubChem SID: 164229329
• PubChem CID: 12255407

CALCULATED PROPERTIES

• Acid pKa: 16.402962
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.842669
• LogD (pH = 7.4): 0.842669
• Log P: 0.842669
• Molar Refractivity: 27.3795 cm^3
• Polarizability: 10.3193655 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M294397

Important compounds in coffee aroma.