Ethyl 3-hydroxy-2-methyl-4,4,4-trifluorobutyrate

HCID 533787

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Basic information

CAS: 649-56-9
Standard SMILES: CCOC(=O)C(C)C(O)C(F)(F)F
InChIKey: MFRIOKNLYRUYHP-UHFFFAOYSA-N
Molecular formula: C7H11F3O3
Average molar mass: 200.16 g/mol
Monoisotopic mass: 200.06602887

Names & identifiers

Preferred name: Ethyl 3-hydroxy-2-methyl-4,4,4-trifluorobutyrate
IUPAC: ethyl 4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
English name: ETHYL 2-METHYL-3-HYDROXY-4,4,4-TRIFLUOROBUTYRATE
Molecular formula: C7H11F3O3
Molecular weight: 200.16

Names & synonyms

91600-33-8ethyl 3-hydroxy-2-methyl-4,4,4-trifluorobutyrateRefChem:594970670-546-8Ethyl 2-methyl-3-hydroxy-4,4,4-trifluorobutyrateEthyl 4,4,4-trifluoro-3-hydroxy-2-methylbutanoate649-56-9MFCD00190634ETHYL2-METHYL-3-HYDROXY-4,4,4-TRIFLUOROBUTYRATESCHEMBL5704673DTXSID00336437SBB092570

Show more names

Ethyl 4,4,4-trifluoro-3-hydroxy-2-methylbutyrateEthyl2-methyl-3-hydroxy-4,4,4-trifluorobutyrate95%2-ethyl-4,4,4-trifluoro-3-hydroxy-2-methylbutanoateEthyl 2-methyl-3-hydroxy-4,4,4-trifluorobutyrate 95%3-hydroxy-2-methyl-4,4,4-trifluorobutyric acid ethyl ester4,4,4-Trifluoro-3-Hydroxy-2-Methyl-Butanoic Acid Ethyl EsterButanoic acid, 4,4,4-trifluoro-3-hydroxy-2-methyl-, ethyl esterEthyl 2-methyl-3-hydroxy-4,4,4-trifluorobutyrate~3-Hydroxy-2-methyl-4,4,4-trifluorobutyric acid ethyl ester

AKOS006223453DB-057264CS-0361553ST50825444ethyl 2-methyl-4,4,4-trifluoro-3-hydroxybutyrateF752975ethyl 3-hydroxy-2-methyl-4,4,4-trifluorobutanoateethyl 4,4,4-trifluoro-3-hydroxy-2-methyl-butanoate

Database identifiers

CAS: 649-56-9、91600-33-8
PubChem CID: 533787
DTXSID: DTXSID00336437
EC Number: 670-546-8
Nikkaji: J589.508A

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 178

Physicochemical properties

Boiling point: 180 °C · 180 °C
Density: 1.233 · 1.233±0.06 g/cm3(Predicted)
Flash point: 180 · 180-184°C
pka: 11.73 · 11.73±0.20(Predicted)
BRN: 6194166 · 6194166
CAS DataBase Reference: 91600 · 91600-33-8(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
HazardClass: IRRITANT
HS Code: 2918199890 · 2918199890

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.