Butyl 2-fluoroacetate
Properties
- Molecular formula
- C6H11FO2
- Molar mass
- 134.15 g/mol
- Exact mass
- 134.0743 Da
- Density
- 1.02 g/mL
- Boiling point
- 153 °C
- logP
- 1.30Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 4
Hazards
Danger
- H226 Flammable liquid and vapor100% of notifiers
- H300 Fatal if swallowed100% of notifiers
- H310 Fatal in contact with skin100% of notifiers
- H314 Causes severe skin burns and eye damage100% of notifiers
- H318 Causes serious eye damage100% of notifiers
- H330 Fatal if inhaled100% of notifiers
Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P260, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P361+P364, P363, P370+P378, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
371-49-3SMILES
CCCCOC(=O)CFInChIKey
FZXXGBGMLALCIH-UHFFFAOYSA-NInChI
InChI=1S/C6H11FO2/c1-2-3-4-9-6(8)5-7/h2-5H2,1H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.24 (d, J(H,F) = 47.0 Hz, 2H), 4.08 (t, J = 7.0 Hz, 2H), 1.67 (quint, J = 7.0 Hz, 2H), 1.27 (sext, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 167.0 (d, J(C,F) = 20.0 Hz), 87.0 (d, J(C,F) = 168.0 Hz), 67.7, 32.1, 19.3, 13.7.[M + H]+
[M + H]+ Calcd for C6H12FO2 135.0816[M + Na]+
[M + Na]+ Calcd for C6H11FNaO2 157.0635[M − H]−
[M − H]− Calcd for C6H10FO2 133.0670Elemental analysis
Anal. Calcd for C6H11FO2: C, 53.72; H, 8.27.Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
3 names
- Acetic acid, 2-fluoro-, butyl ester
- Acetic acid, fluoro-, butyl ester
- Butyl fluoroacetate
Work with Butyl 2-fluoroacetate
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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Dibutyl succinate141-03-767 % similar
Dibutyl adipate105-99-764 % similar
Butyl butyrate109-21-764 % similar
Butyl propionate590-01-264 % similar
Butyl valerate591-68-464 % similar
Dibutyl sebacate109-43-362 % similar
Dibutyl azelate2917-73-962 % similar
Butyl hexanoate626-82-462 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.