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N,n-dibutyl-n-methylbutan-1-aminium Chloride

fo-99e7d799cf8df232

Identity

Type
Chemical salt
CAS
56375-79-2
EC
260-135-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for N,n-dibutyl-n-methylbutan-1-aminium Chloride

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string IPILPUZVTYHGIL-UHFFFAOYSA-M
InChI2D string chemrof:inchi2d_string InChI=1S/C13H30N.ClH/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;/h5-13H2,1-4H3;1H/q+1;/p-1
IUPAC name chemrof:IUPAC_name 1-Butanaminium, N,N-dibutyl-N-methyl-, chloride
Molecular formula chemrof:molecular_formula C13H30ClN
Molecular mass chemrof:molecular_mass 235.843
Monoisotopic mass chemrof:monoisotopic_mass 235.206678
SMILES string chemrof:smiles_string CCCC[N+](C)(CCCC)CCCC.[Cl-]

Known URLs

7

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=56375-79-2 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.054.651 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5044443 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3181897 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/AZ0B34ME3U enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/91822 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27274198 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
aa1a325f-84a8-40c9-badc-28c62270d98a Environmental → Air → Aircraft cruise height EF 3.1 kg 2
67189170-da70-4287-8019-a7c4ecd519bb Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
96c75ff3-caa1-4d1f-8d26-9e2d500fd9e5 Environmental → Air → Indoor EF 3.1 kg 2
5f3a8bd4-49a8-42ee-af9c-e70b9e6f5549 Environmental → Air → Long-term EF 3.1 kg 0
e7a26867-6ea6-4f44-9520-149f10d10a4e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4ec017ee-751f-4c6a-818e-21d132799a97 Environmental → Air → Unknown EF 3.1 kg 2
bc63bdd2-8586-492f-bd0c-a012967c3105 Environmental → Ground → Agricultural EF 3.1 kg 2
84fc6162-d909-4bc6-9133-8c51c0c1266d Environmental → Ground → Non-agricultural EF 3.1 kg 2
64c1444a-bf5c-47cf-a7bb-6539042c75a9 Environmental → Ground → Unknown EF 3.1 kg 2
dc9dd4a4-ab56-47d9-b53a-1ef8424560f6 Environmental → Water → Long-term EF 3.1 kg 0
f3c72026-6ce7-4610-a04b-154354d16a36 Environmental → Water → Ocean EF 3.1 kg 2
9123c1b8-dfe4-42eb-a399-366fd98a83c4 Environmental → Water → Surface water EF 3.1 kg 2
93ded43e-673c-4d86-a01e-324b0b0298f1 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-99e7d799cf8df232",
  "prefLabel": [
    {
      "@value": "N,n-dibutyl-n-methylbutan-1-aminium Chloride",
      "@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-Butanaminium, N,N-dibutyl-N-methyl-, chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:56375-79-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=56375-79-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Butanaminium, N,N-dibutyl-N-methyl-, chloride (1:1)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:56375-79-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=56375-79-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methyltributylammonium chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=56375-79-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N-Methyl-N,N,N-tributylammonium chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tributylmethylammonium chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
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  ],
  "properties": {
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      "@value": [
        "C13H30ClN"
      ],
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        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
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      ],
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      "rdfs:label": "InChIKey",
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          "prov:hadPrimarySource": [
            "CCCC[N+](C)(CCCC)CCCC.[Cl-]"
          ]
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      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
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      ],
      "provenance": [
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          ]
        },
        {
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            "CCCC[N+](C)(CCCC)CCCC.[Cl-]"
          ]
        }
      ],
      "attested_by": {
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          "opsin_iupac",
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      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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      ],
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          ]
        },
        {
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          "prov:hadPrimarySource": [
            "CCCC[N+](C)(CCCC)CCCC.[Cl-]"
          ]
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      ],
      "attested_by": {
        "InChI=1S/C13H30N.ClH/c1-5-8-11-14(4,12-9-6-2)13-10-7-3;/h5-13H2,1-4H3;1H/q+1;/p-1": [
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        ]
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1-Butanaminium, N,N-dibutyl-N-methyl-, chloride"
      ],
      "provenance": {
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        ]
      },
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      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
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          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCC[N+](C)(CCCC)CCCC.[Cl-]"
          ]
        },
        {
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          "prov:hadPrimarySource": [
            "CCCC[N+](C)(CCCC)CCCC.[Cl-]"
          ]
        }
      ],
      "attested_by": {
        "235.843": [
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        ]
      },
      "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": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCC[N+](C)(CCCC)CCCC.[Cl-]"
          ]
        }
      ],
      "attested_by": {
        "235.206678": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
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      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[56375-79-2]"
      }
    },
    {
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      "provenance": {
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    },
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      }
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  ],
  "created_from": {
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    "seed_uuid": "4ec017ee-751f-4c6a-818e-21d132799a97",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_ionic",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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  },
  "classifications": {
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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  ]
}

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