Consensus flow list

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

Structure diagram for 3-phenylbutanal

Alternative labels

10

Properties

PropertyValue
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

10

Where 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.org 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)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-4b863ef8e9c125b0",
  "prefLabel": [
    {
      "@value": "3-phenylbutanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(RS)-3-Phenylbutanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "https://commonchemistry.cas.org/detail?cas_rn=16251-77-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(±)-3-Phenylbutyraldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methyl-3-phenylpropionaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=16251-77-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Phenyl-1-butanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Phenylbutylaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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      }
    },
    {
      "@value": "3-Phenylbutyraldehyde",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenepropanal, β-methyl-",
      "@language": "en",
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        ],
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    },
    {
      "@value": "Hydrocinnamaldehyde, β-methyl-",
      "@language": "en",
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        ],
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    },
    {
      "@value": "Trifernal",
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    },
    {
      "@value": "β-Methylbenzenepropanal",
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}

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