Brightway Flows 1.0
GitHub

Crotonaldehyde

fo-f0192dfae3e525bb

Identity

Type
Neutral molecule
CAS
4170-30-3
EC
224-030-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Crotonaldehyde

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string MLUCVPSAIODCQM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3
IUPAC name chemrof:IUPAC_name 2-butenal, but-2-enal
Molecular formula chemrof:molecular_formula C4H6O
Molecular mass chemrof:molecular_mass 70.091
Monoisotopic mass chemrof:monoisotopic_mass 70.041865
SMILES string chemrof:smiles_string CC=CC=O

Known URLs

6

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=4170-30-3 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8024864 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3561468 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0249459 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/20138 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q60193372 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
827d492e-9eb9-4f85-8247-57c26f94ed13 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
d8b0ee8d-db10-43df-894e-4344aacb3334 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
d859e26b-b195-4781-af60-19e45295baeb Environmental → Air → Indoor EF 3.1 kg 4
47c2436a-5b7d-4365-809f-26db050bdd8e Environmental → Air → Long-term EF 3.1 kg 0
f6377492-29e5-45af-9b1e-de2f6aa21a92 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
4479bc7c-72f7-4914-a3e9-6b4ea9695fa3 Environmental → Air → Unknown EF 3.1 kg 4
3850f5c3-5c85-4b11-b9e4-ea30fbc13d14 Environmental → Ground → Agricultural EF 3.1 kg 4
d050c02e-c13f-4337-a62d-de0409e61bcd Environmental → Ground → Non-agricultural EF 3.1 kg 4
26eb01e0-4a4d-4462-8f83-4fc529ef6572 Environmental → Ground → Unknown EF 3.1 kg 4
319abd7f-49c6-4c66-b1c9-fa99b33e421b Environmental → Water → Long-term EF 3.1 kg 0
639032f5-f901-45fa-8cc2-29cfcf08d015 Environmental → Water → Ocean EF 3.1 kg 4
bd8979d6-87b9-4ba8-adf5-ef19e82f2d1a Environmental → Water → Surface water EF 3.1 kg 4
288740bd-7b52-4ba1-a07f-d779ab3e96cf Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-f0192dfae3e525bb",
  "prefLabel": [
    {
      "@value": "Crotonaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Butenaldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4170-30-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "But-2-en-1-al",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:4170-30-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4170-30-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C4H6O"
      ],
      "attested_by": {
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          "enrich_references.commonchemistry_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "@value": [
        "CC=CC=O"
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      "rdfs:label": "SMILES",
      "provenance": [
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    },
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      ],
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      },
      "rdfs:label": "InChI",
      "provenance": [
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        },
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "2-butenal",
        "but-2-enal"
      ],
      "attested_by": {
        "2-butenal": [
          "enrich_references.pubchem_semantic"
        ],
        "but-2-enal": [
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        70.091
      ],
      "provenance": [
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      ],
      "attested_by": {
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
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      ],
      "provenance": [
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "70.041865": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=4170-30-3",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
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    {
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        "prov:wasDerivedFrom": "pubchem.identifiers[4170-30-3]"
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "26eb01e0-4a4d-4462-8f83-4fc529ef6572",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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      }
    }
  },
  "classifications": {
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      "@value": [
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      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      "provenance": {
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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