2,4-Heptadienal

C₇H₁₀OCAS 4313-03-5110.16 g/mol

Open in Covalent MOL file

Aldehyde Alkene

Properties

Molecular formula: C₇H₁₀O
Molar mass: 110.16 g/mol
Exact mass: 110.0732 Da
Density: 0.822–0.828 g/mL
Melting point: 84.5 °C
logP: 1.71Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 3
Double bonds: E, EE/Z, in SMILES order

Hazards

Danger

H302 Harmful if swallowed99.7% of notifiers
H311 Toxic in contact with skin99.8% of notifiers
H315 Causes skin irritation99.7% of notifiers
H319 Causes serious eye irritation97.2% of notifiers

Aggregated from 1,599 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+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P405, P501

Identifiers

CAS number

4313-03-5

SMILES

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

InChIKey

SATICYYAWWYRAM-VNKDHWASSA-N

InChI

InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3+,6-5+

Weigh it out

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

Names and synonyms

10 names

(E,E)-2,4-Heptadienal
trans-2-trans-4-Heptadienal
Trans,trans-2,4-Heptadienal
(E,E)-2,4-Heptadien-1-al
All-trans-2,4-Heptadienal
2E,4E-Heptadienal
2-trans-4-trans-Heptadienal
2,4-Heptadienal, (2E,4E)-
2,4-Heptadienal, (E,E)-
(2E,4E)-2,4-Heptadienal

Work with 2,4-Heptadienal

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

2,4-Heptadienal5910-85-0Stereo not defined

Similar compounds

(E)-2-Pentenal1576-87-079 % similar Trans,cis-2,6-Nonadienal557-48-258 % similar 2,4-Nonadienal5910-87-254 % similar Nona-2,4-dienal6750-03-454 % similar 2,4-Decadienal2363-88-452 % similar (E,E)-2,4-Decadienal25152-84-552 % similar (E,E)-2,4-Dodecadienal21662-16-850 % similar 2,4-Undecadienal30361-29-650 % similar

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

Same formula

Tetrahydrobenzaldehyde100-50-5 Dicyclopropyl ketone1121-37-5 2-Cyclohepten-1-one1121-66-0 1-Cyclohexene-1-carboxaldehyde1192-88-7 3-Methyl-2-cyclohexen-1-one1193-18-6 4-Ethynyltetrahydro-2H-py...1202245-65-5 5-Norbornen-2-ol13080-90-5 1-Ethynylcyclopentanol17356-19-3

Elsewhere

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