2-METHYL-(E)-2-BUTENAL

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UNII 27ZVE2K81C
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ACWQBUSCFPJUPN-HWKANZROSA-N
Smiles C\C=C(/C)\C=O
InChI
InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3/b5-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H8O
Molecular Weight 84.12
AlogP 1.36
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 6.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Tetranychus urticae (two-spotted spider mite) Tetranychus urticae None
Insecticidal activity against Brevicoryne brassicae (cabbage aphids) Brevicoryne brassicae None
Insecticidal activity against Frankliniella occidentalis (western flower thrips) Frankliniella occidentalis None
Insecticidal activity against Bemisia sp. Bemisia None
Insecticidal activity against Pseudococcus affinis Pseudococcus affinis None
Insecticidal activity against Pseudococcus viburni Pseudococcus viburni None
Phytotoxicity in naked Lactuca sativa (lettuce) assessed as induction of olfactory damage after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Lactuca sativa None
Phytotoxicity in Vitis vinifera assessed as induction of visual damage after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Vitis vinifera None
Phytotoxicity in Vitis vinifera assessed as induction of visual damage after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Vitis vinifera None
Phytotoxicity in Persea americana (avocado) assessed as induction of visual damage after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Persea americana None
Phytotoxicity in Malus x domestica (apple) assessed as induction of visual damage after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Malus x domestica None
Phytotoxicity in Citrus x paradisi (grape fruit) assessed as induction of visual damage after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Citrus x paradisi None
Phytotoxicity in Oryza sativa (rice) assessed as induction of olfactory damage after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Oryza sativa None
Phytotoxicity in Vitis vinifera assessed as induction of olfactory damage after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Vitis vinifera None
Phytotoxicity in Vitis vinifera assessed as induction of olfactory damage after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Vitis vinifera None
Phytotoxicity in Malus x domestica (apple) assessed as induction of olfactory damage after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Malus x domestica None
Phytotoxicity in Persea americana (avocado) assessed as induction of olfactory damage after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Persea americana None
Phytotoxicity in Citrus x paradisi (grape fruit) assessed as induction of olfactory damage after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Citrus x paradisi None
Phytotoxicity in Brassica oleracea var. capitata (cabbage) assessed as induction of olfactory damage after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Brassica oleracea var. capitata None
Phytotoxicity in Brassica oleracea var. italica assessed as induction of olfactory damage after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Brassica oleracea var. italica None
Phytotoxicity in wrapped Lactuca sativa (lettuce) assessed as induction of olfactory damage after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Lactuca sativa None
Phytotoxicity in naked Lactuca sativa (lettuce) assessed as change in visual quality after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Lactuca sativa None
Phytotoxicity in Brassica oleracea var. capitata (cabbage) after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Brassica oleracea var. capitata None
Phytotoxicity in Brassica oleracea var. italica after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Brassica oleracea var. italica None
Phytotoxicity in naked Lactuca sativa (lettuce) after compound application for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC Lactuca sativa None
Insecticidal activity against Myzus persicae (green peach aphid) infested wrapped lettuce applied for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC measured 24 hr Myzus persicae None
Insecticidal activity against Myzus persicae (green peach aphid) infested naked lettuce applied for 1 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC measured 24 hr Myzus persicae None
Phytotoxicity in naked Lactuca sativa (lettuce) assessed as residual aldehyde odor after compound application through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC after 2 hr Lactuca sativa None
Insecticidal activity against Myzus persicae (green peach aphid) placed under third leaf of naked Iceburg lettuce heads and after compound application for 2 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC measured after 24 hr Myzus persicae 123.6 mg/L Insecticidal activity against Myzus persicae (green peach aphid) placed under third leaf of naked Iceburg lettuce heads and after compound application for 2 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC measured after 24 hr Myzus persicae 310.0 mg/L.hr Insecticidal activity against Myzus persicae (green peach aphid) placed under third leaf of naked Iceburg lettuce heads and after compound application for 2 hr through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC measured after 24 hr Myzus persicae 76.6 mg/L
Phytotoxicity in naked Lactuca sativa (lettuce) assessed as change in visual quality after compound application through two-tier reduced pressure fumigation at 30 mmHg for 0.5 hr and then 760 mmHg for 1.5 hr at 23 +/- 1 degC after 2 hr Lactuca sativa None

Cross References

Resources Reference
ChEMBL CHEMBL53493
FDA SRS 27ZVE2K81C
SureChEMBL SCHEMBL282722
ZINC ZINC01577193
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