CAS 6975-13-9 Ethyl 3-methyl-4,4,4-trifluorobutanoate (HCID 228896)

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Basic information

CAS: 6975-13-9
Standard SMILES: CCOC(=O)CC(C)C(F)(F)F
InChIKey: SRVTXLPAWBTQSA-UHFFFAOYSA-N
Molecular formula: C7H11F3O2
Average molar mass: 184.16 g/mol
Monoisotopic mass: 184.07111425

Names & identifiers

Preferred name: Ethyl 3-methyl-4,4,4-trifluorobutanoate
IUPAC: ethyl 4,4,4-trifluoro-3-methylbutanoate
English name: ETHYL 3-METHYL-4,4,4-TRIFLUOROBUTYRATE
Molecular formula: C7H11F3O2
Molecular weight: 184.16

Names & synonyms

Ethyl 3-methyl-4,4,4-trifluorobutanoateRefChem:595025828-932-0Ethyl 3-methyl-4,4,4-trifluorobutyrate6975-13-9ethyl 4,4,4-trifluoro-3-methylbutanoate95853-67-1ethyl 3-(trifluoromethyl)butyrateMFCD00040847NSC 22077ethyl 4,4,4-trifluoro-3-methyl-butanoateNSC22077

Show more names

Reaxys ID: 5731078Ethyl3-methyl-4,4,4-trifluorobutyrate97%Ethyl 3-methyl-4,4,4-trifluorobutyrate 97%

ETHYL-3-(TRIFLUOROMETHYL)BUTYRATEEthyl 3-methyl-4,4,4-trifluorobutanoate 97%ETHYL3-METHYL-4,4,4-TRIFLUOROBUTYRATESCHEMBL197988Butanoic acid, 4,4,4-trifluoro-3-methyl-, ethyl esterDTXSID60281590NSC-22077SBB090132

Database identifiers

CAS: 6975-13-9、95853-67-1
PubChem CID: 228896
DTXSID: DTXSID60281590
EC Number: 670-521-1、828-932-0
Nikkaji: J813.880J

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 153

Physicochemical properties

Boiling point: 135 °C · 135 °C
refractive index: 1.36 · 1.36
CAS DataBase Reference: 95853 · 95853-67-1(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Hazard Codes: F
Risk Statements: 10 · 10
Safety Statements: 16 · 16
HazardClass: FLAMMABLE

Safety & regulation

GHS classification

GHS Classification · 6 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Danger

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

Hazard information

Hazard Classes and Categories · 2 items

Skin Irrit. 2 (100%)

Flam. Liq. 2 (100%)

Safety data

risk_code: 10
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: F
safety_code: 16
hazard_class: FLAMMABLE
Hazard statements: H335-H319-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P