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Nonane-1,9-diamine

fo-9836ee33d4713f06

Identity

Type
Neutral molecule
CAS
646-24-2
EC
211-470-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Nonane-1,9-diamine

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string SXJVFQLYZSNZBT-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H22N2/c10-8-6-4-2-1-3-5-7-9-11/h1-11H2
IUPAC name chemrof:IUPAC_name Nonane-1,9-diamine
Molecular formula chemrof:molecular_formula C9H22N2
Molecular mass chemrof:molecular_mass 158.289
Monoisotopic mass chemrof:monoisotopic_mass 158.178299
SMILES string chemrof:smiles_string NCCCCCCCCCN

Known URLs

8

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=646-24-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.010.429 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20214849 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL572025 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J149.316G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/69534 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=489547 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q83090754 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9273b9ea-5c04-419e-832e-1d86669f2c3e Environmental → Air → Aircraft cruise height EF 3.1 kg 2
bb0ffe42-f4d9-435d-a48f-e3e33b8bb7f0 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
c0952fe5-875d-4fac-b878-02266936361d Environmental → Air → Indoor EF 3.1 kg 2
56d83f39-1d7f-4116-8b2d-8828dc836f7f Environmental → Air → Long-term EF 3.1 kg 0
8f401c43-d53c-40ce-a558-7c942cb1dd51 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
e40c1cc7-d3a7-4e1b-a2f9-313ded77c0f1 Environmental → Air → Unknown EF 3.1 kg 2
0179d5b8-fabc-4d45-ab68-ee4f56822816 Environmental → Ground → Agricultural EF 3.1 kg 2
11724a43-befd-4c78-8d49-130f9a9903f9 Environmental → Ground → Non-agricultural EF 3.1 kg 2
aae2c951-00ea-4cc4-8181-c0c2719f7cb7 Environmental → Ground → Unknown EF 3.1 kg 2
bf6ca895-8cfc-4d7a-8b53-35ab99ce184a Environmental → Water → Long-term EF 3.1 kg 0
a11c387a-de77-4fd0-8c74-dc73f910d480 Environmental → Water → Ocean EF 3.1 kg 2
134f1503-204d-4723-956a-f5f1564d0ab5 Environmental → Water → Surface water EF 3.1 kg 2
2f40562e-4b60-43e9-a6ef-92c8a2afee0a 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-9836ee33d4713f06",
  "prefLabel": [
    {
      "@value": "Nonane-1,9-diamine",
      "@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": "1,9-Diaminononane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:646-24-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=646-24-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,9-Nonamethylenediamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:646-24-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=646-24-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,9-Nonanediamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:646-24-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=646-24-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Nonamethylenediamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:646-24-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=646-24-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C9H22N2"
      ],
      "attested_by": {
        "C9H22N2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:69534"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "NCCCCCCCCCN"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "SXJVFQLYZSNZBT-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "SXJVFQLYZSNZBT-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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          "prov:hadPrimarySource": [
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          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "NCCCCCCCCCN"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "NCCCCCCCCCN"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Nonane-1,9-diamine"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "NCCCCCCCCCN"
          ]
        }
      ],
      "attested_by": {
        "NCCCCCCCCCN": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C9H22N2/c10-8-6-4-2-1-3-5-7-9-11/h1-11H2"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
            "Nonane-1,9-diamine"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "NCCCCCCCCCN"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C9H22N2/c10-8-6-4-2-1-3-5-7-9-11/h1-11H2": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Nonane-1,9-diamine"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Nonane-1,9-diamine"
        ]
      },
      "attested_by": {
        "Nonane-1,9-diamine": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        158.289
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(CCCCN)CCCCN"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "NCCCCCCCCCN"
          ]
        }
      ],
      "attested_by": {
        "158.289": [
          "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": [
        158.178299
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C(CCCCN)CCCCN"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "NCCCCCCCCCN"
          ]
        }
      ],
      "attested_by": {
        "158.178299": [
          "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=J149.316G",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:69534;CAS:646-24-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[646-24-2]"
      }
    },
    {
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[646-24-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=646-24-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "pubchem.identifiers[646-24-2]"
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    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID20214849",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[646-24-2]"
      }
    },
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      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[646-24-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=489547",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "pubchem.identifiers[646-24-2]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL572025",
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[646-24-2]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q83090754",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:69534;CAS:646-24-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[646-24-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0179d5b8-fabc-4d45-ab68-ee4f56822816",
    "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": [
        "646-24-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=646-24-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
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        }
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
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      "rdfs:seeAlso": [
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      ],
      "provenance": {
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        "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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