3-(2H3)methoxypropan-1-ol

• ChemBase ID: 173143
• Molecular Formular: C4H10O2
• Molecular Mass: 90.121
• Monoisotopic Mass: 90.06807956
• SMILES: OCCCOC
• Canonical SMILES: COCCCO
• InChI: InChI=1S/C4H10O2/c1-6-4-2-3-5/h5H,2-4H2,1H3
• InChIKey: JDFDHBSESGTDAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^2H₃)methoxypropan-1-ol
• IUPAC Traditional name: 3-(^2H₃)methoxypropan-1-ol
• Synonyms: 3-(Methoxy-d3)-1-propanol

Database IDs

• CAS Number: 86013-00-5
• PubChem SID: 164229053
• PubChem CID: 46782168

CALCULATED PROPERTIES

• Acid pKa: 15.899731
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5055928
• LogD (pH = 7.4): -0.5055928
• Log P: -0.5055928
• Molar Refractivity: 24.1702 cm^3
• Polarizability: 9.428219 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Colourless Liquid