CAS 22767-90-4|5,5-Dimethyl-1,1,1-trifluorohexane-2,4-dione 98%|1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione|5,5-Dimethyl-1,1,1-trifluorohexane-2,4-dione|1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione...

General Information

Structure

Molecular Formula

C₈H₁₁F₃O₂

Molecular Mass

196.1669496

Exact Mass

196.07111425

Charge

InChI

InChI=1S/C8H11F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h4H2,1-3H3

InChIKey

BVPKYBMUQDZTJH-UHFFFAOYSA-N

Canonic Smiles

O=C(C(C)(C)C)CC(=O)C(F)(F)F

Isomeric Smiles

O=C(CC(=O)C(C)(C)C)C(F)(F)F

Calculated Properties

JChem

Acid pKa

7.1172676

H Acceptors

H Donor

LogD (pH = 5.5)

3.2496464

LogD (pH = 7.4)

2.7955344

Log P

3.2599988

Molar Refractivity

40.8026

Polarizability

15.154869

Polar Surface Area

34.14

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

5,5-Dimethyl-1,1,1-trifluorohexane-2,4-dione 98%5,5-Dimethyl-1,1,1-trifluorohexane-2,4-dione1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione5,5-二甲-1,1,1-三氟-2,4-己二酮Pivaloyltrifluoroacetone1,1,1-三氟-5,5-二甲基-2,4-己二酮PTA

IUPAC name

1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione

IUPAC Traditional name

1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione

Names and Identifiers

Registration numbers

PubChem SID

24870464160971424

EC Number

245-211-0

CAS Number

22767-90-4