Butyl (2E,4E)-2,4-hexadienoate

C₁₀H₁₆O₂CAS 7367-78-4168.24 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₆O₂
Molar mass: 168.24 g/mol
Exact mass: 168.1150 Da
Density: 0.9216 g/mL (at 20 °C)
Melting point: 120–140 °C
logP: 2.46Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 5
Double bonds: E, EE/Z, in SMILES order

Hazards

Warning

H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

7367-78-4

SMILES

C/C=C/C=C/C(=O)OCCCC

InChIKey

SCVZKPKDMFXESQ-VSAQMIDASA-N

InChI

InChI=1S/C10H16O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3,5,7-8H,4,6,9H2,1-2H3/b5-3+,8-7+

Weigh it out

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

Names and synonyms

7 names

2,4-Hexadienoic acid, butyl ester, (2E,4E)-
Sorbic acid, butyl ester
2,4-Hexadienoic acid, butyl ester, (E,E)-
n-Butyl sorbate
Butyl sorbate
NSC 19181
(2E,4E)-2,4-Hexadienoic acid butyl ester

Work with Butyl (2E,4E)-2,4-hexadienoate

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

Dibutyl fumarate105-75-972 % similar Dibutyl maleate105-76-072 % similar Dihexyl maleate16064-83-863 % similar Ethyl sorbate2396-84-163 % similar Di-n-octyl maleate2915-53-963 % similar Monobutyl maleate925-21-358 % similar Butyl oxoacetate6295-06-358 % similar Butyl acrylate141-32-256 % similar

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

Same formula

Cyclohexyl methacrylate101-43-9 Ethyl 2-octynoate10519-20-7 Methyl 2-nonynoate111-80-8 Ethyl cyclohexylideneacetate1552-92-7 1-Methylcyclopentyl methacrylate178889-45-7 (1S,2S,5S)-2-Hydroxy-2,6,6-trimethylbicyclo[3.1.1]heptan-3-one1845-25-6 (1R,2R,5R)-(+)-2-Hydroxy-3-pinanone24047-72-1 2-Propenoic acid 1-ethylcyclopentyl ester326925-69-3

Elsewhere

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