Consensus flow list

Pent-4-enoyl Chloride

fo-d462ff109f58c3fb

Identity

Type
Neutral molecule
CAS
39716-58-0
EC
700-100-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Pent-4-enoyl Chloride

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JDKQTIKEGOOXTJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H7ClO/c1-2-3-4-5(6)7/h2H,1,3-4H2
IUPAC name chemrof:IUPAC_name Pent-4-enoyl Chloride
Molecular formula chemrof:molecular_formula C5H7ClO
Molecular mass chemrof:molecular_mass 118.563
Monoisotopic mass chemrof:monoisotopic_mass 118.018543
SMILES string chemrof:smiles_string C=CCCC(=O)Cl

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=39716-58-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.120.854 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID50401043 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.188.424E enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/4228493 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72500064 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
0956dbef-0b8b-467a-9136-58b7cca515d3 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
7b6fdd48-f84e-4ffd-a835-487222e13e14 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
f3d3b773-517c-4815-aab8-ee84c75257c1 Environmental → Air → Indoor EF 3.1 kg 2
4ef4a1c5-f536-46fc-842c-6b23d619c4d2 Environmental → Air → Long-term EF 3.1 kg 0
57def82c-5ad1-4efc-b375-0d20d166e7d5 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
b919a0ab-6420-42a2-8702-78c60935b898 Environmental → Air → Unknown EF 3.1 kg 2
cc2cb9ae-a80c-4b2d-9cf4-2ba3f6baf7d0 Environmental → Ground → Agricultural EF 3.1 kg 2
aba76a70-aaad-4ada-a890-5337b806e43c Environmental → Ground → Non-agricultural EF 3.1 kg 2
fa7cccda-6b4e-4e6a-86dd-b21df71780e7 Environmental → Ground → Unknown EF 3.1 kg 2
18e91841-ce20-4e09-a474-97c090e76e17 Environmental → Water → Long-term EF 3.1 kg 0
7bab87f4-fdf5-4257-96b3-76985e809abc Environmental → Water → Ocean EF 3.1 kg 2
fd6e35fe-2b43-4a24-a8a8-05a40c8de1cf Environmental → Water → Surface water EF 3.1 kg 2
1e20c6aa-6174-4432-a148-6552c1d7c5a3 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-d462ff109f58c3fb",
  "prefLabel": [
    {
      "@value": "Pent-4-enoyl Chloride",
      "@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": "4-Pentenoic acid chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:39716-58-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=39716-58-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Pentenoyl chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:39716-58-0",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=39716-58-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C5H7ClO"
      ],
      "attested_by": {
        "C5H7ClO": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:4228493"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCC(=O)Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "JDKQTIKEGOOXTJ-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "JDKQTIKEGOOXTJ-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:4228493"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCC(=O)Cl"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "C=CCCC(=O)Cl"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Pent-4-enoyl Chloride"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCC(=O)Cl"
          ]
        }
      ],
      "attested_by": {
        "C=CCCC(=O)Cl": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C5H7ClO/c1-2-3-4-5(6)7/h2H,1,3-4H2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Pent-4-enoyl Chloride"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCC(=O)Cl"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C5H7ClO/c1-2-3-4-5(6)7/h2H,1,3-4H2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Pent-4-enoyl Chloride"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Pent-4-enoyl Chloride"
        ]
      },
      "attested_by": {
        "Pent-4-enoyl Chloride": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        118.563
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCC(=O)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCC(=O)Cl"
          ]
        }
      ],
      "attested_by": {
        "118.563": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "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": [
        118.018543
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCC(=O)Cl"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCC(=O)Cl"
          ]
        }
      ],
      "attested_by": {
        "118.018543": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.188.424E",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:4228493;CAS:39716-58-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[39716-58-0]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.120.854",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:4228493;CAS:39716-58-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[39716-58-0]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=39716-58-0",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:4228493;CAS:39716-58-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[39716-58-0]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID50401043",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:4228493;CAS:39716-58-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[39716-58-0]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/4228493",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:4228493;CAS:39716-58-0"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[39716-58-0]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72500064",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:4228493;CAS:39716-58-0"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[39716-58-0]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0956dbef-0b8b-467a-9136-58b7cca515d3",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "39716-58-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=39716-58-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=39716-58-0"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "700-100-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=700-100-0"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.