Ethyl 2,2-difluorohexanoate

C₈H₁₄F₂O₂CAS 74106-81-3180.19 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₈H₁₄F₂O₂
Molar mass: 180.19 g/mol
Exact mass: 180.0962 Da
logP: 2.38Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 5

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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, P501

Identifiers

CAS number

74106-81-3

SMILES

CCCCC(C(=O)OCC)(F)F

InChIKey

XTUTXYBGTIFZFQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H14F2O2/c1-3-5-6-8(9,10)7(11)12-4-2/h3-6H2,1-2H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with Ethyl 2,2-difluorohexanoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diethyl dibutylmalonate596-75-866 % similar 1,3-Diethyl 2,2-dipropylpropanedioate6065-63-055 % similar Ethyl 2,2-difluoropent-4-enoate110482-96-754 % similar 1,4-Diethyl 2,2,3,3-tetrafluorobutanedioate377-71-953 % similar Ethyl trifluoroacetate383-63-153 % similar Diethyl 2,2-difluoromalonate680-65-953 % similar Diethyl 1,1-cyclobutanedicarboxylate3779-29-152 % similar Diethyl cyclopropane-1,1-dicarboxylate1559-02-050 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook