Pent-3-enenitrile

1-Cyano-2-butene
3-Pentenenitrile
3-Pentenonitrile
Crotyl cyanide

Property	Value
InChI2D key string chemrof:inchi2d_key_string	UVKXJAUUKPDDNW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3
IUPAC name chemrof:IUPAC_name	Pent-3-enenitrile
Molecular formula chemrof:molecular_formula	C5H7N
Molecular mass chemrof:molecular_mass	81.118
Monoisotopic mass chemrof:monoisotopic_mass	81.057849
SMILES string chemrof:smiles_string	CC=CCC#N

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=4635-87-4	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.022.782	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID1025851	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3181969	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/20750	enrich_references.pubchem_compound
PubChem	https://pubchem.ncbi.nlm.nih.gov/erg/#3275	enrich_references.pubchem_identifier_url
wikidata.org	https://www.wikidata.org/wiki/Q81983933	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
86190c9a-8d93-4c89-8b8a-cd16aa99435b	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
a8d2cb69-cd45-496b-87d6-934c0fd6d702	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
eacd553e-d6f1-4ef6-9578-a57c1254d598	Environmental → Air → Indoor	EF 3.1	kg	2
02693ce9-4097-4a18-a4af-20c71c78ea18	Environmental → Air → Long-term	EF 3.1	kg	0
628728ce-afd4-4266-bd98-0c296471671c	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
579c5836-514c-4b31-ac7f-38d39193c05f	Environmental → Air → Unknown	EF 3.1	kg	2
2e8fb269-91ea-48cf-876a-b8064e1e905e	Environmental → Ground → Agricultural	EF 3.1	kg	2
1fc0fa73-cbad-47fd-b1c7-0664dc92d12d	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
15dd34fa-78df-43a3-9437-e0d7f6381f7e	Environmental → Ground → Unknown	EF 3.1	kg	2
7fd28813-5e96-49da-b62e-b435ac5c5150	Environmental → Water → Long-term	EF 3.1	kg	0
aae4067c-06d3-497f-ab5d-cc7532332eb3	Environmental → Water → Ocean	EF 3.1	kg	2
e8b87699-e83d-4864-aef6-f3b900ec46c7	Environmental → Water → Surface water	EF 3.1	kg	2
b72b69a4-5ae2-45bb-99db-724e7ee5547b	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-df1197dcacea6ff6",
  "prefLabel": [
    {
      "@value": "Pent-3-enenitrile",
      "@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": "1-Cyano-2-butene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4635-87-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4635-87-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Pentenenitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4635-87-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4635-87-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Pentenonitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4635-87-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4635-87-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Crotyl cyanide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4635-87-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4635-87-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C5H7N"
      ],
      "attested_by": {
        "C5H7N": [
          "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:20750"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC=CCC#N"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "UVKXJAUUKPDDNW-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "UVKXJAUUKPDDNW-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:20750"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC=CCC#N"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC=CCC#N"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Pent-3-enenitrile"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC=CCC#N"
          ]
        }
      ],
      "attested_by": {
        "CC=CCC#N": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Pent-3-enenitrile"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC=CCC#N"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Pent-3-enenitrile"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Pent-3-enenitrile"
        ]
      },
      "attested_by": {
        "Pent-3-enenitrile": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        81.118
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC=CCC#N"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC=CCC#N"
          ]
        }
      ],
      "attested_by": {
        "81.118": [
          "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": [
        81.057849
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC=CCC#N"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC=CCC#N"
          ]
        }
      ],
      "attested_by": {
        "81.057849": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.022.782",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20750;CAS:4635-87-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4635-87-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=4635-87-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "4635-87-4"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID1025851",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20750;CAS:4635-87-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4635-87-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/20750",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20750;CAS:4635-87-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[4635-87-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/erg/#3275",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20750;CAS:4635-87-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4635-87-4]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3181969",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20750;CAS:4635-87-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4635-87-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q81983933",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:20750;CAS:4635-87-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[4635-87-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "02693ce9-4097-4a18-a4af-20c71c78ea18",
    "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": [
        "4635-87-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=4635-87-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=4635-87-4"
        }
      ],
      "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": [
        "225-060-7"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=225-060-7"
      ],
      "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"
  ]
}

Pent-3-enenitrile

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard