trans-2-Heptenal

C₇H₁₂OCAS 18829-55-5112.17 g/mol

Open in Covalent MOL file

Aldehyde Alkene

Properties

Molecular formula: C₇H₁₂O
Molar mass: 112.17 g/mol
Exact mass: 112.0888 Da
Boiling point: 70–73 °C (at 19 Torr)
logP: 1.93Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 4
Double bonds: EE/Z, in SMILES order

Hazards

Danger

H226 Flammable liquid and vapor76.4% of notifiers
H302 Harmful if swallowed100% of notifiers
H311 Toxic in contact with skin76.4% of notifiers
H317 May cause an allergic skin reaction75.7% of notifiers

Aggregated from 1,647 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, P333+P317, P361+P364, P362+P364, P370+P378, P403+P235, P405, P501

Identifiers

CAS number

18829-55-5

SMILES

CCCC/C=C/C=O

InChIKey

NDFKTBCGKNOHPJ-AATRIKPKSA-N

InChI

InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+

Weigh it out

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

Names and synonyms

10 names

2-Heptenal, (2E)-
2-Heptenal, (E)-
(2E)-2-Heptenal
2-trans-Heptenal
n-Hept-trans-2-enal
(E)-2-Heptenal
(E)-2-Hepten-1-al
(2E)-Heptenal
trans-2-Hepten-1-al
2-Heptenal

Work with trans-2-Heptenal

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

(E)-2-Octenal2548-87-086 % similar 2-Nonenal18829-56-683 % similar 2-Dodecenal20407-84-583 % similar 2-Nonenal2463-53-883 % similar 2-Undecenal2463-77-683 % similar (2E)-Decenal3913-81-383 % similar (E)-2-Undecenal53448-07-083 % similar 2,4-Nonadienal5910-87-283 % similar

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

Same formula

2-Heptyn-1-ol1002-36-4 3-Hepten-2-one1119-44-4 Dicyclopropylmethanol14300-33-5 3,4-Dimethyl-1-pentyn-3-ol1482-15-1 3-Heptyn-1-ol14916-79-1 3-Cyclohexene-1-methanol1679-51-2 Methylenecyclohexane oxide185-70-6 4-Heptyn-2-ol19781-81-8

Elsewhere

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