Basic information
- CAS
461-92-7- Standard SMILES
CC(C)CC(=O)CC(=O)C(F)(F)F- InChIKey
XWBVTGFPQXBNOZ-UHFFFAOYSA-N- Molecular formula
- C8H11F3O2
- Average molar mass
- 196.17 g/mol
- Monoisotopic mass
- 196.07111408
Names & identifiers
- Preferred name
- 2,4-Heptanedione, 1,1,1-trifluoro-6-methyl-
- IUPAC
- 1,1,1-trifluoro-6-methylheptane-2,4-dione
- English name
- 1,1,1-TRIFLUORO-6-METHYLHEPTANE-2,4-DIONE
- Molecular formula
- C8H11F3O2
- Molecular weight
- 196.17
Names & synonyms
1,1,1-Trifluoro-6-methylheptane-2,4-dioneIsovaleryltrifluoroacetone2,4-Heptanedione, 1,1,1-trifluoro-6-methyl-EINECS 207-319-6NSC 42614DTXSID7060043RefChem:443890DTXCID9040475207-319-6461-92-7Trifluoroacetylisovalerylmethane6-Methyl-1,1,1-trifluoroheptane-2,4-dione
Show more names
AKOS MSC-0324XWBVTGFPQXBNOZ-UHFFFAOYSA-N1,1,1-TRIFLUORO-6-METHYLHEPTANE-2,4-DIONE, 98% MIN.4-Methyl-1-(trifluoroacetyl)pentan-2-one, 2,4-Dioxo-6-methyl-1,1,1-trifluoroheptane
NSC42614MFCD00045107NSC-426141,1,1-Trifluoro-6-methylheptan-2,4-dione1,1,1-triflu1,1,1-trifluoro-6-methyl-2,4-heptanedioneEW3PKX326USCHEMBL1435016
Database identifiers
- CAS
461-92-7- PubChem CID
- 68038
- DTXSID
DTXSID7060043- UNII
- EW3PKX326U
- EC Number
- 207-319-6
- Nikkaji
- J196.181K
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 206
Physicochemical properties
- Boiling point
- 78 °C · 78 °C(Press: 64 Torr)
- Density
- 1.13 g/cm3 · 1.13 g/cm3
- storage temp.
- Store at room temperature
- pka
- 6.47 · 6.47±0.10(Predicted)
- form
- solid
- color
- Pale brown/light yellow
- InChI
- InChI=1S/C8H11F3O2/c1-5(2)3-6(12)4-7(13)8(9,10)11/h5H,3-4H2,1-2H3
- InChIKey
- XWBVTGFPQXBNOZ-UHFFFAOYSA-N
- SMILES
- C(F)(F)(F)C(=O)CC(=O)CC(C)C
- EPA Substance Registry System
- 2 · 2,4-Heptanedione, 1,1,1-trifluoro-6-methyl- (461-92-7)
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H315-H319-H335
- Precautionary statements
- 210 · P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P337+P313-P362-P370+P378-P403+P233+P235-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Safety data
- tsca
- TSCA listed
- hs_code
- 2914199090
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- Hazard statements
- H225-H315-H319-H335
- Precautionary statements
- P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P337+P313-P362-P370+P378-P403+P233+P235-P405-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2,4-Heptanedione, 1,1,1-trifluoro-6-methyl-: ACTIVE
Upstream & downstream products
Upstream raw materials
Suppliers28 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
常州新氟化学有限公司0519-85528066; 13275212658 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
山东利腾生物科技有限公司+86-18663721413 +86-15552573001 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
常州科化生物科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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