PENTANAL

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Synonyms
UNII B975S3014W
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 HGBOYTHUEUWSSQ-UHFFFAOYSA-N
Smiles CCCCC=O
InChI
InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H10O
Molecular Weight 86.13
AlogP 1.4
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
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 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 115.7 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 71.4 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
Antimicrobial activity against Escherichia coli O157:H7 ATCC 43894 assessed as growth inhibition rate at 2.36 mg/l after 72 hr by spectrophotometry Escherichia coli O157:H7 0.0 %
Antimicrobial activity against Staphylococcus aureus ATCC 25923 assessed as growth inhibition rate at 2.36 mg/l after 72 hr by spectrophotometry Staphylococcus aureus 6.3 %
Antimicrobial activity against Listeria monocytogenes ATCC 19111 assessed as growth inhibition rate at 2.36 mg/l after 72 hr by spectrophotometry Listeria monocytogenes 0.0 %
Antimicrobial activity against Vibrio parahaemolyticus ATCC 33844 assessed as growth inhibition rate at 2.36 mg/l after 72 hr by spectrophotometry Vibrio parahaemolyticus 0.0 %
Antimicrobial activity against Salmonella enterica subsp. enterica serovar Typhimurium ATCC 14028 assessed as growth inhibition rate at 2.36 mg/l after 72 hr by spectrophotometry Salmonella enterica subsp. enterica serovar Typhimurium 4.2 %
Antimicrobial activity against Bacillus cereus ATCC 11778 assessed as growth inhibition rate at 2.36 mg/l after 72 hr by spectrophotometry Bacillus cereus 11.3 %

Cross References

Resources Reference
ChEMBL CHEMBL18602
FDA SRS B975S3014W
PDB PTL
PubChem 8063
SureChEMBL SCHEMBL28721
ZINC ZINC01667603
CONTENTS