1,1,1-trifluoro-3,3-dimethoxypropane

• ChemBase ID: 12173
• Molecular Formular: C5H9F3O2
• Molecular Mass: 158.1189696
• Monoisotopic Mass: 158.05546419
• SMILES: C(CC(F)(F)F)(OC)OC
• Canonical SMILES: COC(CC(F)(F)F)OC
• InChI: InChI=1S/C5H9F3O2/c1-9-4(10-2)3-5(6,7)8/h4H,3H2,1-2H3
• InChIKey: VMGIQGADPKWJFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3,3-dimethoxypropane
• IUPAC Traditional name: 1,1,1-trifluoro-3,3-dimethoxypropane
• Synonyms: 3,3,3-Trifluoropropanal dimethylacetal; 3,3-Dimethoxy-1,1,1-trifluoropropane; 3,3,3-Trifluoropropanal dimethylacetal 97%

Database IDs

• CAS Number: 116586-94-8
• MDL Number: MFCD04038368
• PubChem SID: 160975480
• PubChem CID: 2782445

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2464995
• LogD (pH = 7.4): 1.2464995
• Log P: 1.2464995
• Molar Refractivity: 28.6955 cm^3
• Polarizability: 11.015328 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• TSCA Listed: false

Product Information

• Purity: 97%