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Phenylacetaldehyde
SpectraBase Compound ID gFPj1cDVh0
InChI InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKey DTUQWGWMVIHBKE-UHFFFAOYSA-N
Mol Weight 120.15 g/mol
Molecular Formula C8H8O
Exact Mass 120.057515 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 1sEs1Tpitl3
Name Phenylacetaldehyde
Acquisition Mode SIMULTANEOUS
CAS Registry Number 122-78-1
ChEBI ID 16424
Comments Saturated phenylacetaldehyde - Aldrich 107395 Solvent D2O Buffer sodium phosphate Cytocide sodium azide Reference DSS; pH 7.4, temperature 298 K
Copyright Database Compilation Copyright © 2021-2024 John Wiley & Sons, Inc. All Rights Reserved.
Data Source Madison Metabolomics Consortium
Formula C8 H8 O
IUPAC Name 2-phenylacetaldehyde; 2-phenylethanal
InChI InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2
InChIKey DTUQWGWMVIHBKE-UHFFFAOYSA-N
KEGG Compound ID C00601
KEGG Pathways PATH: ko00360 Phenylalanine metabolism PATH: ko00643 Styrene degradation
PubChem Compound ID 998
SMILES C1=CC=C(C=C1)CC=O
Source File Reference bmse000427