Ethyl 2,2-difluorohexanoate
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Basic information
- CAS
74106-81-3- Standard SMILES
CCCCC(F)(F)C(=O)OCC- InChIKey
XTUTXYBGTIFZFQ-UHFFFAOYSA-N- Molecular formula
- C8H14F2O2
- Average molar mass
- 180.19 g/mol
- Monoisotopic mass
- 180.09618601
Names & identifiers
- Preferred name
- Ethyl 2,2-difluorohexanoate
- IUPAC
- ethyl 2,2-difluorohexanoate
- English name
- Ethyl 2,2-Difluorohexanoate
- Molecular formula
- C8H14F2O2
- Molecular weight
- 180.19
Names & synonyms
ethyl 2,2-difluorohexanoate74106-81-3DTXSID60440302RefChem:593426DTXCID20391124814-242-7MFCD11007687ethyl-2,2-difluorohexanoateEthyl 2,2-difluorocaproate2,2-Difluorohexanoic acid ethyl ester2,2-Difluoro-hexanoic acid ethyl esterETHYL2,2-DIFLUOROHEXANOATE
Show more names
3-ethyl-2,2-difluorohexanoateEthyl 2,2-difluorohexanoate 96%ETHYL 2,2-DIFLUOROHEXANOATE (1 GMS)ETHYL 2,2-DIFLUOROHEXANOATE (5 GMS)2,2-Difluorhexanoic acid ethyl esterHEXANOIC ACID, 2,2-DIFLUORO-, ETHYL ESTER
H5TS88M7Q6SCHEMBL1619413AMY7143AKOS005063328FS-4651MB08995SY237164DB-001367
Database identifiers
- CAS
74106-81-3- PubChem CID
- 10464909
- DTXSID
DTXSID60440302- UNII
- H5TS88M7Q6
- EC Number
- 814-242-7
- Nikkaji
- J501.602I
Properties
Computed structural propertiesFilling in
- XLogP
- 3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 146
Experimental & physicochemical properties
SpringerMaterials Properties19F nuclear magnetic resonance spectrum
Physicochemical properties
- Boiling point
- 172 ℃ · 172℃
- Density
- 1.029 · 1.029
- Flash point
- 57 ℃ · 57℃
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- Appearance
- Colorless to light yellow Liquid
- InChI
- InChI=1S/C8H14F2O2/c1-3-5-6-8(9,10)7(11)12-4-2/h3-6H2,1-2H3
- InChIKey
- XTUTXYBGTIFZFQ-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)C(F)(F)CCCC
- FDA UNII
- 5 TS88M7Q6 · H5TS88M7Q6
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
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, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, 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 4 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
- hs_code
- 2915907098
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
UsesEthyl 2,2-Difluorohexanoate is used as a reactant in the preparation of lubiprostone.
Related reactions
4 records
Compound notes
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