Consensus flow list

2-amino-2,3-dimethylbutanenitrile

fo-fdd1d7cb16c366e7

Identity

Type
Neutral molecule
CAS
13893-53-3
EC
604-102-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-amino-2,3-dimethylbutanenitrile

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string CAOHBROWLMCZRP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H12N2/c1-5(2)6(3,8)4-7/h5H,8H2,1-3H3
IUPAC name chemrof:IUPAC_name 2-amino-2,3-dimethylbutanenitrile
Molecular formula chemrof:molecular_formula C6H12N2
Molecular mass chemrof:molecular_mass 112.176
Monoisotopic mass chemrof:monoisotopic_mass 112.100048
SMILES string chemrof:smiles_string CC(C)C(C)(N)C#N

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=13893-53-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.132.237 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2027759 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3182303 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/05V56HJZ5F enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.581.747J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/94355 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27236143 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
cc36fdb8-08f6-46a1-b463-4c5f74901a77 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
7227e633-1661-430b-848b-f7c4b5f3bff4 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
a4ddf7f5-0f92-4bba-8274-37f6087ba095 Environmental → Air → Indoor EF 3.1 kg 2
d1d3441a-8eb5-4295-a593-f7feb92ab0ae Environmental → Air → Long-term EF 3.1 kg 0
8950eeaa-4053-46cc-8ac7-b3cf0c1fd657 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
e90e698a-df39-467d-b888-b6c79716040e Environmental → Air → Unknown EF 3.1 kg 2
2679c1c2-c10a-4235-9092-b4ddfc3231f5 Environmental → Ground → Agricultural EF 3.1 kg 2
775506d9-7aec-47ca-acbe-97369cc31269 Environmental → Ground → Non-agricultural EF 3.1 kg 2
0749d50f-7426-457b-8969-46652bffac28 Environmental → Ground → Unknown EF 3.1 kg 2
75ef50d2-9201-42fb-8110-fd8ea800a77b Environmental → Water → Long-term EF 3.1 kg 0
a207a197-17d7-43d2-860b-62b49fdfc7a9 Environmental → Water → Ocean EF 3.1 kg 2
79f08bef-188e-48ae-838c-60a6905babfb Environmental → Water → Surface water EF 3.1 kg 2
0660be77-0c52-4618-bbbe-f0110a5e5b45 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-fdd1d7cb16c366e7",
  "prefLabel": [
    {
      "@value": "2-amino-2,3-dimethylbutanenitrile",
      "@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": "(±)-2-Amino-2,3-dimethylbutyronitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13893-53-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13893-53-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(±)-2-Amino-2-cyano-3-methylbutane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13893-53-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13893-53-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Amino-2,3-dimethylbutyronitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13893-53-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13893-53-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butanenitrile, 2-amino-2,3-dimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13893-53-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13893-53-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butyronitrile, 2-amino-2,3-dimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:13893-53-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=13893-53-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C6H12N2"
      ],
      "attested_by": {
        "C6H12N2": [
          "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:94355"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C(C)(N)C#N"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "CAOHBROWLMCZRP-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "CAOHBROWLMCZRP-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:94355"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C(C)(N)C#N"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)C(C)(N)C#N"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-amino-2,3-dimethylbutanenitrile"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C(C)(N)C#N"
          ]
        }
      ],
      "attested_by": {
        "CC(C)C(C)(N)C#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/C6H12N2/c1-5(2)6(3,8)4-7/h5H,8H2,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-amino-2,3-dimethylbutanenitrile"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C(C)(N)C#N"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C6H12N2/c1-5(2)6(3,8)4-7/h5H,8H2,1-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-amino-2,3-dimethylbutanenitrile"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-amino-2,3-dimethylbutanenitrile"
        ]
      },
      "attested_by": {
        "2-amino-2,3-dimethylbutanenitrile": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        112.176
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C(C)(C#N)N"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C(C)(N)C#N"
          ]
        }
      ],
      "attested_by": {
        "112.176": [
          "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": [
        112.100048
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C(C)(C#N)N"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C(C)(N)C#N"
          ]
        }
      ],
      "attested_by": {
        "112.100048": [
          "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=J1.581.747J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:94355;CAS:13893-53-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13893-53-3]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.132.237",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:94355;CAS:13893-53-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13893-53-3]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=13893-53-3",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:94355;CAS:13893-53-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13893-53-3]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID2027759",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:94355;CAS:13893-53-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13893-53-3]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/05V56HJZ5F",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:94355;CAS:13893-53-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13893-53-3]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/94355",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:94355;CAS:13893-53-3"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[13893-53-3]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3182303",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:94355;CAS:13893-53-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13893-53-3]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27236143",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:94355;CAS:13893-53-3"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[13893-53-3]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0660be77-0c52-4618-bbbe-f0110a5e5b45",
    "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": [
        "13893-53-3"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=13893-53-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=13893-53-3"
        }
      ],
      "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": [
        "604-102-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=604-102-1"
      ],
      "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.