2-Ethylhexanoyl chloride

C₈H₁₅ClOCAS 760-67-8162.66 g/mol

Open in Covalent MOL file

Acyl halide

Properties

Molecular formula: C₈H₁₅ClO
Molar mass: 162.66 g/mol
Exact mass: 162.0811 Da
Density: 0.944 g/mL (at 24 °C)
Boiling point: 88 °C (at 30 Torr)
logP: 2.97Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 5

Hazards

Danger

H290 May be corrosive to metals96.9% of notifiers
H302 Harmful if swallowed100% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H317 May cause an allergic skin reaction31.1% of notifiers
H318 Causes serious eye damage66.5% of notifiers
H330 Fatal if inhaled98.8% of notifiers

Aggregated from 161 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P234, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P333+P317, P362+P364, P363, P390, P403+P233, P405, P406, P501

Identifiers

CAS number

760-67-8

SMILES

CCCCC(CC)C(=O)Cl

InChIKey

WFSGQBNCVASPMW-UHFFFAOYSA-N

InChI

InChI=1S/C8H15ClO/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3

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Names and synonyms

4 names

Hexanoyl chloride, 2-ethyl-
2-Ethylhexanoic acid chloride
2-Ethylcaproyl chloride
NSC 87892

Work with 2-Ethylhexanoyl chloride

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

2-Ethylbutyryl chloride2736-40-565 % similar 2-Ethylhexanoic acid149-57-556 % similar 2-Bromohexanoyl chloride42768-46-756 % similar Chromium(III) 2-ethylhexanoate3444-17-556 % similar Cyclopentanecarbonyl chloride4524-93-056 % similar Cyclobutanecarbonyl chloride5006-22-456 % similar Cyclohexanecarbonyl chloride2719-27-954 % similar Manganese bis(2-ethylhexanoate)13434-24-751 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Octanoyl chloride111-64-8 Vinyl chloride-isobutyl vinyl ether copolymer25154-85-2 2-Propylpentanoyl chloride2936-08-5

Elsewhere

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