Butyl chloroacetate
Properties
- Molecular formula
- C6H11ClO2
- Molar mass
- 150.60 g/mol
- Exact mass
- 150.0448 Da
- Density
- 1.0704 g/mL (at 20 °C)
- Boiling point
- 183 °C
- Water solubility
- insoluble
- logP
- 1.57Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 4
Hazards
Danger
- H302 Harmful if swallowed95.1% of notifiers
- H311 Toxic in contact with skin95.1% of notifiers
- H315 Causes skin irritation100% of notifiers
- H318 Causes serious eye damage95.1% of notifiers
Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P262, P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P354+P338, P316, P317, P321, P330, P332+P317, P361+P364, P362+P364, P405, P501
Identifiers
CAS number
590-02-3SMILES
CCCCOC(=O)CClInChIKey
YJRGMUWRPCPLNH-UHFFFAOYSA-NInChI
InChI=1S/C6H11ClO2/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 4.37 (s, 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, 67.7, 47.9, 32.1, 19.3, 13.7.[M + H]+
[M + H]+ Calcd for C6H12ClO2 151.0520[M + Na]+
[M + Na]+ Calcd for C6H11ClNaO2 173.0340[M − H]−
[M − H]− Calcd for C6H10ClO2 149.0375Elemental analysis
Anal. Calcd for C6H11ClO2: C, 47.85; H, 7.36.Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
7 names
- Acetic acid, 2-chloro-, butyl ester
- Acetic acid, chloro-, butyl ester
- n-Butyl chloroacetate
- Chloroacetic acid n-butyl ester
- NSC 1212
- Butyl monochloroacetate
- Chloroacetic acid butyl ester
Work with Butyl chloroacetate
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.