chempirical

Atropaldehyde

C9H8OCAS 4432-63-7132.16 g/mol

Open in Covalent MOL file
O
AldehydeAlkene

Properties

Molecular formula
C9H8O
Molar mass
132.16 g/mol
Exact mass
132.0575 Da
logP
1.90Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
4432-63-7
SMILES
C=C(C=O)C1=CC=CC=C1
InChIKey
ZFBRJUBOJXNIQM-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O/c1-8(7-10)9-5-3-2-4-6-9/h2-7H,1H2

Weigh it out

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

Names and synonyms

4 names
  • 2-Phenylprop-2-enal
  • 2-Phenyl-acrylaldehyde
  • Benzeneacetaldehyde, .alpha.-methylene-
  • .Alpha.-Phenylacrolein

Work with Atropaldehyde

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

Phenylglyoxal1074-12-052 % similar 2-Phenyl-2-butenal4411-89-647 % similar 4-Methyl-2-phenyl-2-pentenal26643-91-442 % similar α-Methylcinnamaldehyde101-39-342 % similar α-Bromocinnamaldehyde5443-49-242 % similar 1,4-Diphenyl-2-butene-1,4-dione4070-75-139 % similar trans-1,2-Dibenzoylethylene959-28-439 % similar Alpha-methylstyrene98-83-939 % similar

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

Same formula

Cinnamaldehyde104-55-2 4-Carboxaldehydebenzocyclobutene112892-88-3 (2-Propyn-1-yloxy)benzene13610-02-1 Cinnamaldehyde14371-10-9 3-Phenyl-2-propyn-1-ol1504-58-1 3-Methylbenzofuran21535-97-7 α-Ethynylbenzenemethanol4187-87-5 2-Indanone615-13-4

Elsewhere

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