Sorbaldehyde

C₆H₈OCAS 142-83-696.13 g/mol

Open in Covalent MOL file

Aldehyde Alkene

Properties

Molecular formula: C₆H₈O
Molar mass: 96.13 g/mol
Exact mass: 96.0575 Da
Density: 0.898 g/mL (at 20 °C)
Boiling point: 76 °C (at 30 Torr)
logP: 1.32Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2
Double bonds: E, EE/Z, in SMILES order

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H317 May cause an allergic skin reaction100% of notifiers

Aggregated from 89 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P262, P264, P270, P272, P280, P301+P317, P302+P352, P303+P361+P353, P316, P321, P330, P332+P317, P333+P317, P361+P364, P362+P364, P370+P378, P403+P235, P405, P501

Identifiers

CAS number

142-83-6

SMILES

C/C=C/C=C/C=O

InChIKey

BATOPAZDIZEVQF-MQQKCMAXSA-N

InChI

InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+

Weigh it out

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

Names and synonyms

9 names

2,4-Hexadienal, (2E,4E)-
2,4-Hexadienal, (E,E)-
(2E,4E)-2,4-Hexadienal
Sorbic aldehyde
(E,E)-Hexa-2,4-dienal
trans-2,trans-4-Hexadienal
(E,E)-2,4-Hexadienal
Trans,trans-2,4-Hexadien-1-al
2,4-Hexadienal

Work with Sorbaldehyde

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

trans-Crotonaldehyde123-73-973 % similar Crotonaldehyde4170-30-373 % similar Trans,trans-2,4-Hexadiene5194-51-450 % similar 2,4-Hexadiene592-46-150 % similar 2,4-Heptadienal4313-03-545 % similar 2,4-Heptadienal5910-85-045 % similar 2,4-Nonadienal5910-87-238 % similar Nona-2,4-dienal6750-03-438 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Methyl-2-penten-4-yn-1-ol105-29-3 2,3-Dimethylfuran14920-89-9 3-Methyl-2-cyclopenten-1-one2758-18-1 2-Ethylfuran3208-16-0 3-Methyl-1-penten-4-yn-3-ol3230-69-1 (2Z)-3-Methyl-2-penten-4-yn-1-ol6153-05-5 2,5-Dimethylfuran625-86-5 Cyclohexenone930-68-7

Elsewhere

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