Phenylacetaldehyde
fo-96bb14d4cfbfa23d
Identity
- Type
- Neutral molecule
- CAS
- 122-78-1
- EC
- 204-574-5
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
18- 1-Oxo-2-phenylethane
- 2-phenylacetaldehyde
- 2-Phenylethanal
- Acetaldehyde, phenyl-
- alpha-phenylacetaldehyde
- alpha-Tolualdehyde
- alpha-toluic aldehyde
- Benzacetaldehyde
- Benzeneacetaldehyde
- Benzylcarboxaldehyde
- Hyacinthin
- Phenacetaldehyde
- Phenylacetic aldehyde
- Phenylethanal
- Tolualdehyde
- α-Phenylacetaldehyde
- α-Tolualdehyde
- α-Toluic aldehyde
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | DTUQWGWMVIHBKE-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2 |
| IUPAC name chemrof:IUPAC_name | Phenylacetaldehyde |
| Molecular formula chemrof:molecular_formula | C8H8O |
| Molecular mass chemrof:molecular_mass | 120.151 |
| Monoisotopic mass chemrof:monoisotopic_mass | 120.05751, 120.057515 |
| SMILES string chemrof:smiles_string | O=CCc1ccccc1 |
Known URLs
31Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=122-78-1 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16424 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.004.159 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID3021483 | enrich_references.pubchem_identifier_url |
| DrugBank | https://go.drugbank.com/drugs/DB02178 | enrich_references.chebi_xrefs |
| drugbank.ca | https://www.drugbank.ca/drugs/DB02178 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=406309 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1233464 | enrich_references.pubchem_identifier_url |
| femaflavor.org | https://www.femaflavor.org/flavor-library/phenylacetaldehyde | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/U8J5PLW9MR | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0006236 | enrich_references.chebi_xrefs |
| hts.usitc.gov | https://hts.usitc.gov/search?query=2912.29.10.00 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.494E | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C00601 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C00601 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00007535 | enrich_references.chebi_xrefs |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=21519 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=38835 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=PHENYLACETALDEHYDE | enrich_references.chebi_xrefs |
| pdb-ccd | pdb-ccd:HY1 | enrich_references.chebi_xrefs |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL1233464 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/998 | enrich_references.pubchem_compound |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/14698165 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/16557466 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/18954073 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/21495722 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/21627324 | enrich_references.chebi_xrefs |
| reaxys | reaxys:385791 | enrich_references.chebi_xrefs |
| umbbd.compound | umbbd.compound:c0210 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q424998 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Phenylacetaldehyde | enrich_references.chebi_xrefs |
Elementary flows
12| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| f2157180-6555-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9bb1-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9bb0-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9bb2-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-9baf-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 0 |
| f215717e-6555-11dd-ad8b-0800200c9a66 | Environmental → Ground → Agricultural | EF 3.1 | kg | 0 |
| f2157181-6555-11dd-ad8b-0800200c9a66 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 0 |
| f2157183-6555-11dd-ad8b-0800200c9a66 | Environmental → Ground → Unknown | EF 3.1 | kg | 0 |
| f2157185-6555-11dd-ad8b-0800200c9a66 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| f2157182-6555-11dd-ad8b-0800200c9a66 | Environmental → Water → Ocean | EF 3.1 | kg | 0 |
| f215717f-6555-11dd-ad8b-0800200c9a66 | Environmental → Water → Surface water | EF 3.1 | kg | 0 |
| f2157184-6555-11dd-ad8b-0800200c9a66 | Environmental → Water → Unknown | EF 3.1 | kg | 0 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
{
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Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works