3-(tert-butoxy)propan-1-ol

• ChemBase ID: 139277
• Molecular Formular: C7H16O2
• Molecular Mass: 132.20074
• Monoisotopic Mass: 132.11502975
• SMILES: CC(C)(C)OCCCO
• Canonical SMILES: OCCCOC(C)(C)C
• InChI: InChI=1S/C7H16O2/c1-7(2,3)9-6-4-5-8/h8H,4-6H2,1-3H3
• InChIKey: GHTWMSKPKHLXPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(tert-butoxy)propan-1-ol
• IUPAC Traditional name: 3-(tert-butoxy)propan-1-ol
• Synonyms: 3-tert-Butyloxy-1-propanol; 3-叔丁氧基-1-丙醇

Database IDs

• CAS Number: 80783-53-5
• MDL Number: MFCD00072651
• Beilstein Number: 1734504
• PubChem SID: 24889259; 162233525
• PubChem CID: 5056739

CALCULATED PROPERTIES

• Acid pKa: 15.89967
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5483668
• LogD (pH = 7.4): 0.5483668
• Log P: 0.5483668
• Molar Refractivity: 37.9758 cm^3
• Polarizability: 14.934643 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.891 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.422

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC)
• Linear Formula: (CH3)3COCH2CH2CH2OH