Consensus flow list

Identity

Type
Neutral molecule
CAS
154279-60-4
EC
679-514-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 4,4'-methylenebis(n-sec-butylcyclohexamine)

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PICLBAFTFYTURY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H42N2/c1-5-16(3)22-20-11-7-18(8-12-20)15-19-9-13-21(14-10-19)23-17(4)6-2/h16-23H,5-15H2,1-4H3
IUPAC name chemrof:IUPAC_name 4,4′-Methylenebis[N-(1-methylpropyl)cyclohexanamine]
Molecular formula chemrof:molecular_formula C21H42N2
Molecular mass chemrof:molecular_mass 322.581
Monoisotopic mass chemrof:monoisotopic_mass 322.334799
SMILES string chemrof:smiles_string CCC(C)NC1CCC(CC2CCC(NC(C)CC)CC2)CC1

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=154279-60-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.204.489 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID80870021 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.054.424D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/21885336 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82855062 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
082ba9ac-0457-42de-97fe-7122516cd125 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
6aa531d4-0141-4938-b509-27b8fbd78fa7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
e0aedfec-b721-4191-b0b1-7c2fb28cd6f7 Environmental → Air → Indoor EF 3.1 kg 4
ed77b848-5b4e-4c58-b4d4-4dba067ad8d4 Environmental → Air → Long-term EF 3.1 kg 0
5d1b006f-88b4-4e37-a9c5-3be4d0fa9c81 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
9e869716-82b8-4cee-bedd-b65050149117 Environmental → Air → Unknown EF 3.1 kg 4
bcba123a-e13d-4ab9-9e61-d5d149b6413f Environmental → Ground → Agricultural EF 3.1 kg 4
7120b98e-a931-4d2d-a38a-23a926862b0d Environmental → Ground → Non-agricultural EF 3.1 kg 4
9825c7a2-eaa0-48d6-a943-cb75b68d25f7 Environmental → Ground → Unknown EF 3.1 kg 4
8e3cafe6-2c8c-4c16-bee6-71b28d49e0b1 Environmental → Water → Long-term EF 3.1 kg 0
3c06480c-2cab-49be-839d-11dd32fce38c Environmental → Water → Ocean EF 3.1 kg 4
32592c02-7f30-42a1-8334-56dcd3cd477c Environmental → Water → Surface water EF 3.1 kg 4
9e95df46-6b61-4887-906b-75dd51b73940 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-f4e792ed8cdd5205",
  "prefLabel": [
    {
      "@value": "4,4'-methylenebis(n-sec-butylcyclohexamine)",
      "@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": "4,4′-Bis(sec-butylamino)dicyclohexylmethane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:154279-60-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=154279-60-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4,4′-Methylenebis[N-(1-methylpropyl)cyclohexanamine]",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:154279-60-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=154279-60-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclohexanamine, 4,4′-methylenebis[N-(1-methylpropyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C21H42N2"
      ],
      "attested_by": {
        "C21H42N2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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        },
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    },
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        "PICLBAFTFYTURY-UHFFFAOYSA-N"
      ],
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      },
      "rdfs:label": "InChIKey",
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
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      ],
      "provenance": [
        {
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          ]
        },
        {
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    "https://w3id.org/chemrof/inchi2d_string": {
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      ],
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          ]
        },
        {
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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": [
        "4,4′-Methylenebis[N-(1-methylpropyl)cyclohexanamine]"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "4,4′-Methylenebis[N-(1-methylpropyl)cyclohexanamine]"
        ]
      },
      "attested_by": {
        "4,4′-Methylenebis[N-(1-methylpropyl)cyclohexanamine]": [
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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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          ]
        }
      ],
      "attested_by": {
        "322.581": [
          "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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          ]
        },
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "322.334799": [
          "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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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "082ba9ac-0457-42de-97fe-7122516cd125",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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      ],
      "provenance": {
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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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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