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Ethyl heptafluorobutyrate

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Name

Ethyl heptafluorobutyrate

EINECS 206-602-1
CAS No. 356-27-4 Density 1.396 g/mL at 25 °C(lit.)
PSA 26.30000 LogP 2.38240
Solubility Slightly soluble in water Melting Point N/A
Formula C6H5F7O2 Boiling Point 95.492 °C at 760 mmHg
Molecular Weight 242.093 Flash Point 14.444 °C
Transport Information UN 3272 3/PG 2 Appearance Clear colorless liquid
Safety 16-26-33-36 Risk Codes 11-36/37/38-10
Molecular Structure Molecular Structure of 356-27-4 (ETHYL HEPTAFLUOROBUTYRATE) Hazard Symbols FlammableF,IrritantXi
Synonyms

Butanoicacid, heptafluoro-, ethyl ester (9CI);Butyric acid, heptafluoro-, ethyl ester(6CI,8CI);Ethyl 2,2,3,3,4,4,4-heptafluorobutyrate;Ethyl heptafluorobutanoate;Ethyl perfluorobutanoate;Ethyl perfluorobutyrate;NSC 3639;

Article Data 10

Ethyl heptafluorobutyrate Consensus Reports

Reported in EPA TSCA Inventory.

Ethyl heptafluorobutyrate Specification

The Ethyl heptafluorobutyrate, with the CAS registry number 356-27-4, is also known as Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-, ethyl ester. Its EINECS registry number is 206-602-1. This chemical's molecular formula is C6H5F7O2 and molecular weight is 242.09. What's more, its IUPAC name is called Ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Physical properties about Ethyl heptafluorobutyrate are: (1)ACD/LogP: 2.911; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.91; (4)ACD/LogD (pH 7.4): 2.91; (5)ACD/BCF (pH 5.5): 95.96; (6)ACD/BCF (pH 7.4): 95.96; (7)ACD/KOC (pH 5.5): 912.80; (8)ACD/KOC (pH 7.4): 912.80; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.31; (14)Molar Refractivity: 32.664 cm3; (15)Molar Volume: 169.337 cm3; (16)Polarizability: 12.949×10-24 cm3; (17)Surface Tension: 17.72 dyne/cm; (18)Density: 1.43 g/cm3; (19)Flash Point: 14.444 °C; (20)Enthalpy of Vaporization: 33.511 kJ/mol; (21)Boiling Point: 95.492 °C at 760 mmHg; (22)Vapour Pressure: 45.33 mmHg at 25 °C.

Uses of Ethyl heptafluorobutyrate: it is used to produce other chemicals. For example, it can react with acetic acid ethyl ester to get 4,4,5,5,6,6,6-Heptafluoro-3-oxo-hexanoic acid ethyl ester. The reaction occurs with reagents sodium ethylate and diethyl ether.

Ethyl heptafluorobutyrate can react with acetic acid ethyl ester to get 4,4,5,5,6,6,6-Heptafluoro-3-oxo-hexanoic acid ethyl ester.

When you are dealing with this chemical, you should be very careful. This chemical is inflammation to the skin, eyes and respiratory system or other mucous membranes. And it may catch fire in contact with air, only need brief contact with an ignition source and have a very low flash point or evolve highly flammable gases in contact with water. Therefore, you should wear suitable protective clothing. What's more, you should keep away from sources of ignition. In case of contacting with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(C(=O)OCC)C(F)(F)C(F)(F)F
(2) InChI: InChI=1S/C6H5F7O2/c1-2-15-3(14)4(7,8)5(9,10)6(11,12)13/h2H2,1H3
(3) InChIKey: JVHJRIQPDBCRRE-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 intraperitoneal 250mg/kg (250mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 2, Pg. 299, 1950.

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