Basic information
- CAS
22767-90-4- Standard SMILES
CC(C)(C)C(=O)CC(=O)C(F)(F)F- InChIKey
BVPKYBMUQDZTJH-UHFFFAOYSA-N- Molecular formula
- C8H11F3O2
- Average molar mass
- 196.17 g/mol
- Monoisotopic mass
- 196.07111408
Names & identifiers
- Preferred name
- 1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione
- IUPAC
- 1,1,1-trifluoro-5,5-dimethylhexane-2,4-dione
- English name
- 1,1,1-TRIFLUORO-5,5-DIMETHYL-2,4-HEXANEDIONE
- Molecular formula
- C8H11F3O2
- Molecular weight
- 196.17
Names & synonyms
22767-90-41,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedionePivaloyltrifluoroacetone2,4-Hexanedione, 1,1,1-trifluoro-5,5-dimethyl-DTXSID5066827RefChem:863682DTXCID7036749245-211-01,1,1-Trifluoro-5,5-dimethylhexane-2,4-dioneMFCD000408415,5-dimethyl-1,1,1-trifluorohexane-2,4-dioneEINECS 245-211-0
Show more names
AKOS B016259AKOS MSC-0325TIMTEC-BB SBB003587ART-CHEM-BB B016259Pivaloyltrifluoroacetone, PTATrifluoroacetylpivaloylmethane(Trifluoroacetyl)pivaloylmethane1,1,1-trifluoro-5,5-dimethyl-4-hexanedione1,1,1-Trifluoro-5,5-dimethyl-2,4-hexadione
A816347SCHEMBL77034ALBB-006171SBB003587AKOS000210748SY078750NS00052055ST50307637
Database identifiers
- CAS
22767-90-4- PubChem CID
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 223
Physicochemical properties
- Boiling point
- 138 · 138-141 °C (lit.)
- Density
- 1.129 g/mL · 1.129 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.407(lit.)
- Flash point
- 105 °F · 105 °F
- storage temp.
- Flammables area
- pka
- 6.78 · 6.78±0.10(Predicted)
- form
- liquid
- Specific Gravity
- 1.129 · 1.129
- color
- Clear, colourless
- BRN
- 1708830 · 1708830
- InChI
- 1S/C8H11F3O2/c1-7(2,3)5(12)4-6(13)8(9,10)11/h4H2,1-3H3
- InChIKey
- BVPKYBMUQDZTJH-UHFFFAOYSA-N
- SMILES
- CC(C)(C)C(=O)CC(=O)C(F)(F)F
- CAS DataBase Reference
- 22767 · 22767-90-4(CAS DataBase Reference)
- EPA Substance Registry System
- 2 · 2,4-Hexanedione, 1,1,1-trifluoro-5,5-dimethyl- (22767-90-4)
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1224 3/PG 3
- hs_code
- 29147000
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_code
- C,F
- hazard_note
- Flammable
- safety_code
- 16
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2,4-Hexanedione, 1,1,1-trifluoro-5,5-dimethyl-: INACTIVE
Applications
Uses1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione (TFDMHD) may be used in the synthesis of series of NNO ketoimines bearing trifluoromethyl substituents, via Schiff base condensation. It may be used in the synthesis of octahedral Werner-type cobalt(II) complexes. It was used in the preparation of D2-TFDMHD, by mixing with D2O.
General Description1,1,1-Trifluoro-5,5-dimethyl-2,4-hexanedione (TFDMHD) is a 1,3-diketone. It forms Er(3+) complexes. These complexes shows thermally activated slow relaxation of magnetization under a zero direct-current (DC) field.
Upstream & downstream products
Upstream raw materials
Suppliers63 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
常州新氟化学有限公司
Related reactions
2 records
Compound notes
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