2,4-Hexanedione, 1,1,1-trifluoro-5-methyl-
Basic information
- CAS
30984-28-2- Standard SMILES
CC(C)C(=O)CC(=O)C(F)(F)F- InChIKey
LOTZGJDCTDDVCS-UHFFFAOYSA-N- Molecular formula
- C7H9F3O2
- Average molar mass
- 182.14 g/mol
- Monoisotopic mass
- 182.05546401
Names & identifiers
- Preferred name
- 2,4-Hexanedione, 1,1,1-trifluoro-5-methyl-
- IUPAC
- 1,1,1-trifluoro-5-methylhexane-2,4-dione
- English name
- 1,1,1-Trifluoro-5-methyl-2,4-hexanedione
- Molecular formula
- C7H9F3O2
- Molecular weight
- 182.14
Names & synonyms
30984-28-21,1,1-Trifluoro-5-methyl-2,4-hexanedione2,4-Hexanedione, 1,1,1-trifluoro-5-methyl-5-Methyl-1,1,1-trifluoro-2,4-hexanedione(Trifluoroacetyl)isobutyrylmethaneEINECS 250-415-8DTXSID2067585RefChem:82625DTXCID7038284LOTZGJDCTDDVCS-UHFFFAOYSA-N1,1,1-Trifluoro-5-methylhexane-2,4-dione5-Methyl-1,1,1-trifluorohexane-2,4-dione
Show more names
AKOS MSC-03221-trifluoro-5-Methylhexane-21,1,1-trifluoro-5-methyl-4-hexanedione2,4-Dioxo-5-methyl-1,1,1-trifluorohexane1,1,1-Trifluoro-5-methyl-2,4-hexanedione,97%
MFCD000451062,4-Hexanedione,1,1,1-trifluoro-5-methyl-SCHEMBL196521FBA98428SBB024849XH1526AKOS004115292AS-86680
Database identifiers
- CAS
30984-28-2- PubChem CID
- 160191
- DTXSID
DTXSID2067585- EC Number
- 250-415-8
- Nikkaji
- J142.988D
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 34.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Boiling point
- 61 °C · 61 °C (48 mmHg)
- Density
- 1.2171 · 1.2171 (estimate)
- refractive index
- 1.4005 · 1.4005-1.4025
- Flash point
- 33 °C · 33 °C
- storage temp.
- Flammables area
- form
- Liquid
- pka
- 6 · 6+-.0.10(Predicted)
- color
- Clear yellow
- InChI
- 1S/C7H9F3O2/c1-4(2)5(11)3-6(12)7(8,9)10/h4H,3H2,1-2H3
- InChIKey
- LOTZGJDCTDDVCS-UHFFFAOYSA-N
- SMILES
- CC(C)C(=O)CC(=O)C(F)(F)F
- EPA Substance Registry System
- 2 · 2,4-Hexanedione, 1,1,1-trifluoro-5-methyl- (30984-28-2)
- UNSPSC Code
- 12352200 · 12352200
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 226 · H226-H315-H319-H335
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
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- ridadr
- 1993
- hs_code
- 29141900
- risk_code
- 34-25-10-36/37/38-20/21
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- C,F,Xi
- hazard_note
- Flammable/Irritant
- safety_code
- 45-36/37/39-28A-16-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H226-H315-H319-H335
- Precautionary statements
- P210-P280
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2,4-Hexanedione, 1,1,1-trifluoro-5-methyl-: ACTIVE
Related reactions
2 records
Compound notes
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