Consensus flow list

Identity

Type
Neutral molecule
CAS
502-56-7
EC
207-946-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Nonan-5-one

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string WSGCRAOTEDLMFQ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3
IUPAC name chemrof:IUPAC_name Nonan-5-one
Molecular formula chemrof:molecular_formula C9H18O
Molecular mass chemrof:molecular_mass 142.242
Monoisotopic mass chemrof:monoisotopic_mass 142.135765
SMILES string chemrof:smiles_string CCCCC(=O)CCCC

Known URLs

11

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=502-56-7 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.007.224 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7022045 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=14761 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/V8B2Y1BZ3S enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0246832 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J6.203K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10405 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1224 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27291664 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/5-Nonanone enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
f96ddc72-e0ae-41bb-9f9c-3717b450712f Environmental → Air → Aircraft cruise height EF 3.1 kg 2
9a8005a5-1102-4f32-a342-55517196582f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
5b8984e7-17cf-4c8b-9155-048c16eeecba Environmental → Air → Indoor EF 3.1 kg 2
f7e5501d-486a-4fd3-8af3-52deb837f23e Environmental → Air → Long-term EF 3.1 kg 0
06ddb490-2f88-4946-9955-c3217c88e59d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
e798c5ea-f88f-4062-a48d-ace336b23edf Environmental → Air → Unknown EF 3.1 kg 2
57e82448-adfd-4a84-8471-ab8699be11dd Environmental → Ground → Agricultural EF 3.1 kg 2
569196cf-5ebb-4496-bf3f-b497caf517bd Environmental → Ground → Non-agricultural EF 3.1 kg 2
1fc7e208-cd99-4faf-86ad-71a39a7f0659 Environmental → Ground → Unknown EF 3.1 kg 2
6faf2ea7-122d-4c3e-be41-ac95b39cb893 Environmental → Water → Long-term EF 3.1 kg 0
1b883ea2-00dc-44fa-babe-4ff2f887a3be Environmental → Water → Ocean EF 3.1 kg 2
d5f501a6-22c6-4e1f-b42a-8f5ba6b8983c Environmental → Water → Surface water EF 3.1 kg 2
48edc6db-c873-469e-bd7c-80b91445aa26 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-cbf7715a673728aa",
  "prefLabel": [
    {
      "@value": "Nonan-5-one",
      "@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": "5-Nonanone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:502-56-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=502-56-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butyl ketone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:502-56-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=502-56-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dibutyl ketone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:502-56-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=502-56-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C9H18O"
      ],
      "attested_by": {
        "C9H18O": [
          "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:10405"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(=O)CCCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "WSGCRAOTEDLMFQ-UHFFFAOYSA-N"
      ],
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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        "CCCCC(=O)CCCC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
            "Nonan-5-one"
          ]
        },
        {
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        }
      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C9H18O/c1-3-5-7-9(10)8-6-4-2/h3-8H2,1-2H3"
      ],
      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
            "CCCCC(=O)CCCC"
          ]
        }
      ],
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Nonan-5-one"
      ],
      "provenance": {
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        "prov:hadPrimarySource": [
          "Nonan-5-one"
        ]
      },
      "attested_by": {
        "Nonan-5-one": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        142.242
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(=O)CCCC"
          ]
        }
      ],
      "attested_by": {
        "142.242": [
          "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": [
        142.135765
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "CCCCC(=O)CCCC"
          ]
        }
      ],
      "attested_by": {
        "142.135765": [
          "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=J6.203K",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[502-56-7]"
      }
    },
    {
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    },
    {
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    },
    {
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    {
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    },
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    },
    {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "06ddb490-2f88-4946-9955-c3217c88e59d",
    "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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      "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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