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3-[3-(decylalkyl-(branched)oxy)propylamino]propiononitrile

fo-9f676b220ac76b4f

Identity

Type
Neutral molecule
CAS
72162-47-1
EC
919-218-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 3-[3-(decylalkyl-(branched)oxy)propylamino]propiononitrile

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KWINJGAKJPPLOU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H32N2O/c1-16(2)10-6-4-3-5-7-14-19-15-9-13-18-12-8-11-17/h16,18H,3-10,12-15H2,1-2H3
IUPAC name chemrof:IUPAC_name 3-[[3-(Isodecyloxy)propyl]amino]propanenitrile
Molecular formula chemrof:molecular_formula C16H32N2O
Molecular mass chemrof:molecular_mass 268.445, 282.472
Monoisotopic mass chemrof:monoisotopic_mass 268.251464, 282.267114
SMILES string chemrof:smiles_string CC(C)CCCCCCCOCCCNCCC#N

Known URLs

4

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=72162-47-1 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.226.073 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/3085734 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q126603996 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
cca89947-2d25-488e-b9ea-a1a11d552a17 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
cbd7f1ac-4b6e-4c6d-aea0-99b70bd43adb Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8ced3c46-441e-425d-a881-f19328664b65 Environmental → Air → Indoor EF 3.1 kg 2
be7994c8-b468-4300-a010-32838455ea0c Environmental → Air → Long-term EF 3.1 kg 0
1a95721e-806b-4ecf-bff7-686ff2635df5 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
aa1a317a-7a62-4e53-b79b-e9a9e0711068 Environmental → Air → Unknown EF 3.1 kg 2
a40c462f-46a5-4095-bc84-768384873db3 Environmental → Ground → Agricultural EF 3.1 kg 2
df1c07b3-4b6b-4e0e-b544-c91041b502ea Environmental → Ground → Non-agricultural EF 3.1 kg 2
90058999-9d21-4a3c-b4d1-5cffa51d3edc Environmental → Ground → Unknown EF 3.1 kg 2
9dc89954-c12d-465a-8b5a-fbec34b7838f Environmental → Water → Long-term EF 3.1 kg 0
23aea22b-bcfd-4c30-94ad-673e1ef10f82 Environmental → Water → Ocean EF 3.1 kg 2
efa95488-fc0d-49f7-8117-0f973c85882d Environmental → Water → Surface water EF 3.1 kg 2
b418ff29-cf3d-41c6-bc8e-963c26a7da76 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-9f676b220ac76b4f",
  "prefLabel": [
    {
      "@value": "3-[3-(decylalkyl-(branched)oxy)propylamino]propiononitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "3-[[3-(Isodecyloxy)propyl]amino]propanenitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propanenitrile, 3-[[3-(isodecyloxy)propyl]amino]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propionitrile, 3-[[3-(isodecyloxy)propyl]amino]-",
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  ],
  "properties": {
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
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    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "rdfs:label": "InChIKey",
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          ]
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      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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      "provenance": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C16H32N2O/c1-16(2)10-6-4-3-5-7-14-19-15-9-13-18-12-8-11-17/h16,18H,3-10,12-15H2,1-2H3": [
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      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "3-[[3-(Isodecyloxy)propyl]amino]propanenitrile"
      ],
      "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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        282.472
      ],
      "provenance": [
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCCOCCCNCCC#N"
          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
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          ]
        }
      ],
      "attested_by": {
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        ],
        "268.445": [
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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": [
        268.251464,
        282.267114
      ],
      "provenance": [
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          ]
        }
      ],
      "attested_by": {
        "282.267114": [
          "rdkit_pre_consensus"
        ],
        "268.251464": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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      "provenance": {
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        ],
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      }
    },
    {
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      "provenance": {
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      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q126603996",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[72162-47-1]"
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    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "1a95721e-806b-4ecf-bff7-686ff2635df5",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
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      "@value": [
        "72162-47-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=72162-47-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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        }
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "cas_numbers"
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      "rdfs:seeAlso": [
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      ],
      "provenance": {
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        ],
        "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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