Consensus flow list

Identity

Type
Neutral molecule
CAS
957787-76-7
EC
682-872-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 3,3-dimethylbutan-2-yl)({6-[(3,3-dimethylbutan-2-yl)amino]hexyl}amine)

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string MORNPDNVUROSRS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C18H40N2/c1-15(17(3,4)5)19-13-11-9-10-12-14-20-16(2)18(6,7)8/h15-16,19-20H,9-14H2,1-8H3
IUPAC name chemrof:IUPAC_name 1,6-Hexanediamine, N1,N6-bis(1,2,2-trimethylpropyl)-
Molecular formula chemrof:molecular_formula C18H40N2
Molecular mass chemrof:molecular_mass 284.532
Monoisotopic mass chemrof:monoisotopic_mass 284.319149
SMILES string chemrof:smiles_string CC(NCCCCCCNC(C)C(C)(C)C)C(C)(C)C

Known URLs

6

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=957787-76-7 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.208.400 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID00889256 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.204.623A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/87165727 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82869082 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
03f1f5c5-d365-4d39-a5ea-51063967b33b Environmental → Air → Aircraft cruise height EF 3.1 kg 4
12a464f5-10ab-4b22-bc85-3840dc0bdd83 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
d50de42f-9d8e-43e5-873b-25e909049123 Environmental → Air → Indoor EF 3.1 kg 4
d6fe6933-6720-48c7-b77b-d917377c0086 Environmental → Air → Long-term EF 3.1 kg 0
3003f320-53d2-4e45-b8bd-1f50062b87b6 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
ec73b5ad-acce-41b3-bfa8-2ae23da3b579 Environmental → Air → Unknown EF 3.1 kg 4
152003c0-a898-42d5-a780-2175f9d58a6e Environmental → Ground → Agricultural EF 3.1 kg 4
956e1c97-003c-499d-9efc-e9c1783c95de Environmental → Ground → Non-agricultural EF 3.1 kg 4
a1570f10-d6a1-4ea0-989e-4796b3d0b2ec Environmental → Ground → Unknown EF 3.1 kg 4
12d9bbd2-6c39-4e63-ab0c-043f3d70de59 Environmental → Water → Long-term EF 3.1 kg 0
96529679-c04a-4118-904b-5d330add5832 Environmental → Water → Ocean EF 3.1 kg 4
b2881f3e-6517-4d71-9c72-61efcf636ef2 Environmental → Water → Surface water EF 3.1 kg 4
a38787c0-7129-42d8-80be-87078ab7ec44 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-3593076ca27c6d13",
  "prefLabel": [
    {
      "@value": "3,3-dimethylbutan-2-yl)({6-[(3,3-dimethylbutan-2-yl)amino]hexyl}amine)",
      "@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": "1,6-Hexanediamine, N1,N6-bis(1,2,2-trimethylpropyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:957787-76-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=957787-76-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethacure 90",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:957787-76-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=957787-76-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N,N′-Bis(3,3-dimethyl-2-butyl)-1,6-diaminohexane",
      "@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=957787-76-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "N1,N6-Bis(1,2,2-trimethylpropyl)-1,6-hexanediamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C18H40N2"
      ],
      "attested_by": {
        "C18H40N2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
        {
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            "CC(NCCCCCCNC(C)C(C)(C)C)C(C)(C)C"
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      },
      "rdfs:label": "InChIKey",
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    },
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          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(NCCCCCCNC(C)C(C)(C)C)C(C)(C)C"
          ]
        }
      ],
      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
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      ],
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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      ],
      "attested_by": {
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      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,6-Hexanediamine, N1,N6-bis(1,2,2-trimethylpropyl)-"
      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
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          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(NCCCCCCNC(C)C(C)(C)C)C(C)(C)C"
          ]
        }
      ],
      "attested_by": {
        "284.532": [
          "rdkit_post_consensus",
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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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      ],
      "provenance": [
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      ],
      "attested_by": {
        "284.319149": [
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          "rdkit_pre_consensus"
        ]
      },
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    }
  },
  "references": [
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "03f1f5c5-d365-4d39-a5ea-51063967b33b",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
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  },
  "classifications": {
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  "parent_flow_object_id": null,
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  "@type": [
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  ]
}

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