CAS 382-03-6 1,1,1-Trifluoro-3-methylbutan-2-one (HCID 238398)

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Basic information

CAS: 382-03-6
Standard SMILES: CC(C)C(=O)C(F)(F)F
InChIKey: NLCCAFQWEKMQLM-UHFFFAOYSA-N
Molecular formula: C5H7F3O
Average molar mass: 140.1 g/mol
Monoisotopic mass: 140.0448995

Overview

Trifluoromethyl-bismethyl ketone is a ketone.

Names & identifiers

Preferred name: 1,1,1-Trifluoro-3-methylbutan-2-one
IUPAC: 1,1,1-trifluoro-3-methylbutan-2-one
English name: 1,1,1-trifluoro-3-methyl-butan-2-one
Molecular formula: C5H7F3O
Molecular weight: 140.1

Names & synonyms

1,1,1-trifluoro-3-methylbutan-2-oneDTXSID40285753RefChem:409462DTXCID60236904803-734-7382-03-62-Butanone,1,1,1-trifluoro-3-methyl-MFCD08275465Trifluoromethyl-bismethyl ketoneNSC427351,1,1-Trifluoro-3-methyl-2-butanone2-Butanone, 1,1,1-trifluoro-3-methyl-

Show more names

1,1,1-Trifluoro-3-methylbutan-2-one 97%1,1,1-Trifluoro-3-Methyl-Butan-2-One(1,1,1-Trifluoro-3-Methyl-Butan-2-One)

SCHEMBL800660CHEBI:88832OYZLYBGNQGBCLD-UHFFFAOYSA-NNSC-42735AKOS0052563911.1.1-trifluoro-3-methylbutan-2-oneSY315338DS-003945

Database identifiers

CAS: 382-03-6
PubChem CID: 238398
DTXSID: DTXSID40285753
ChEBI: CHEBI:88832
EC Number: 803-734-7

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 114

Physicochemical properties

Melting point: 58 °C · 58 °C
Density: 1.08 g/mL · 1.080 g/mL at 25 °C
refractive index: 20 · n20/D1.320
Flash point: -19 ℃ · -19℃
form: liquid
Boiling point: 52 · 52-60°C/760 mmHg
InChI: 1S/C5H7F3O/c1-3(2)4(9)5(6,7)8/h3H,1-2H3
InChIKey: NLCCAFQWEKMQLM-UHFFFAOYSA-N
SMILES: FC(F)(F)C(=O)C(C)C
UNSPSC Code: 12352200 · 12352200
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger
Hazard statements: 225 · H225-H302
Precautionary statements: 210 · P210-P301+P312+P330
Hazard Codes: F,Xn
Risk Statements

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.