Heptene

n-Heptene

Property	Value
InChI2D key string chemrof:inchi2d_key_string	ZGEGCLOFRBLKSE-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3
IUPAC name chemrof:IUPAC_name	Heptene
Molecular formula chemrof:molecular_formula	C7H14
Molecular mass chemrof:molecular_mass	98.189
Monoisotopic mass chemrof:monoisotopic_mass	98.10955
SMILES string chemrof:smiles_string	C=CCCCCC

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=25339-56-4	enrich_references.consensus_cas_link

Flow	Context	Source	Unit	CFs
410a55e4-92a3-436c-bcac-2f0394d519b0	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
43abef96-b66e-4905-8833-51d9963c20db	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
43c1a1b0-26a8-479f-9e72-ad61d1e7aa1b	Environmental → Air → Indoor	EF 3.1	kg	2
ff493d75-4c46-40b1-b15a-966aba62a221	Environmental → Air → Long-term	EF 3.1	kg	0
616d8e8e-9b65-4729-ae67-4b0de3171592	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
e70caa4d-7e40-4222-bede-11ba2e7e043e	Environmental → Air → Unknown	EF 3.1	kg	2
f04c7572-f828-4553-ba3a-60cb8db11b6c	Environmental → Ground → Agricultural	EF 3.1	kg	2
68756680-6c67-4456-8766-69d201618cc3	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
f9f6e701-f6db-4d44-9706-0968884cde19	Environmental → Ground → Unknown	EF 3.1	kg	2
4188698f-ebaf-4e4d-829d-578f1e5ffcd3	Environmental → Water → Long-term	EF 3.1	kg	0
81db07d7-1bf3-4c25-af3e-2e35872ce39b	Environmental → Water → Ocean	EF 3.1	kg	2
97fd37dc-a609-43ba-b95b-f12d64625a84	Environmental → Water → Surface water	EF 3.1	kg	2
4f9f78d6-d00c-4f4e-9588-eb5618fc9301	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (53 changes)

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Flow object JSON

{
  "flow_object_id": "fo-f55d142ee05405fe",
  "prefLabel": [
    {
      "@value": "Heptene",
      "@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": "n-Heptene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:25339-56-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=25339-56-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Heptene"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Heptene"
        ]
      },
      "attested_by": {
        "Heptene": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "C=CCCCCC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Heptene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCCCC"
          ]
        }
      ],
      "attested_by": {
        "C=CCCCCC": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Heptene"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=CCCCCC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C7H14/c1-3-5-7-6-4-2/h3H,1,4-7H2,2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "rdfs:label": "InChIKey",
      "@value": [
        "ZGEGCLOFRBLKSE-UHFFFAOYSA-N"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "C=CCCCCC"
        ]
      },
      "attested_by": {
        "ZGEGCLOFRBLKSE-UHFFFAOYSA-N": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "rdfs:label": "Molecular formula",
      "@value": [
        "C7H14"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "C=CCCCCC"
        ]
      },
      "attested_by": {
        "C7H14": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        98.189
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "C=CCCCCC"
        ]
      },
      "attested_by": {
        "98.189": [
          "rdkit_post_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": [
        98.10955
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "C=CCCCCC"
        ]
      },
      "attested_by": {
        "98.10955": [
          "rdkit_post_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=25339-56-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "25339-56-4"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "410a55e4-92a3-436c-bcac-2f0394d519b0",
    "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": [
        "25339-56-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=25339-56-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=25339-56-4"
        }
      ],
      "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": [
        "246-871-2"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=246-871-2"
      ],
      "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"
  ]
}

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Heptene

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

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