2-METHYL-2-PHENYLPENT-4-ENAL

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30947272

Structure

InChI Key OORUKFHUHFCMAP-UHFFFAOYSA-N
Smiles O=CC(C=1C=CC=CC1)(C)CC=C
InChI
InChI=1/C12H14O/c1-3-9-12(2,10-13)11-7-5-4-6-8-11/h3-8,10H,1,9H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14O
Molecular Weight 174.1
AlogP 2.72
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 17.07
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 24401-39-6
NORMAN SUSDAT
PubChem 91177
CONTENTS