3-phenylbutanal
fo-4b863ef8e9c125b0
Identity
- Type
- Neutral molecule
- CAS
- 16251-77-7
- EC
- 240-362-9
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
Alternative labels
10- (RS)-3-Phenylbutanal
- (±)-3-Phenylbutyraldehyde
- 3-Methyl-3-phenylpropionaldehyde
- 3-Phenyl-1-butanal
- 3-Phenylbutylaldehyde
- 3-Phenylbutyraldehyde
- Benzenepropanal, β-methyl-
- Hydrocinnamaldehyde, β-methyl-
- Trifernal
- β-Methylbenzenepropanal
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | MYHGOWDLVRDUFA-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C10H12O/c1-9(7-8-11)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3 |
| IUPAC name chemrof:IUPAC_name | 3-phenylbutanal |
| Molecular formula chemrof:molecular_formula | C10H12O |
| Molecular mass chemrof:molecular_mass | 148.205 |
| Monoisotopic mass chemrof:monoisotopic_mass | 148.088815 |
| SMILES string chemrof:smiles_string | CC(CC=O)c1ccccc1 |
Known URLs
10Where 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=16251-77-7 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.036.678 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.215.201 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID4047098 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3187537 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1B5MVX2XGA | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J82.489E | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=130675 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/85979 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q27252186 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 5f77c920-1e9e-48ad-ba0f-6d0997d14021 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 887c740b-4ed9-4609-96ae-53add482a036 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 9ab3e388-7c01-4f01-8208-9f99cd9d124c | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 0768ffa6-2c61-4e54-a896-9487d08ab188 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| fd584364-861b-4ee0-9f1e-03b82b088264 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 4ade40ec-a0a9-49af-af8b-b82952073b73 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| cde07a2d-d2e1-4e10-9dfd-849700b70216 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 47cb7fbe-8cdf-4195-b724-6c269fded91b | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| df67b965-fdd4-4683-91cb-9e7d01944131 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 6cca2ffc-12ef-4e94-b9c5-9cbafbf3dfe3 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 4058ccca-4bfc-4b65-90fd-9c57fecd001d | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 0a1d2353-85cf-4b22-89ec-b01482651e7b | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 6d158807-59f0-428b-ae34-a2d748eb7f3e | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (54 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