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3-[c10-(branched)-alkyloxy]propanenitrile

fo-5cdfe22649a90720

Identity

Type
Neutral molecule
CAS
64354-92-3
EC
264-840-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 3-[c10-(branched)-alkyloxy]propanenitrile

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string XDCQMQXLBGPTHH-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H25NO/c1-13(2)9-6-4-3-5-7-11-15-12-8-10-14/h13H,3-9,11-12H2,1-2H3
IUPAC name chemrof:IUPAC_name 3-(Isodecyloxy)propanenitrile
Molecular formula chemrof:molecular_formula C13H25NO
Molecular mass chemrof:molecular_mass 211.349
Monoisotopic mass chemrof:monoisotopic_mass 211.193614
SMILES string chemrof:smiles_string CC(C)CCCCCCCOCCC#N

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=64354-92-3 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.058.927 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20988250 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3854CD4UX4 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J307.213D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/110608 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27256744 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
22857fbc-d8d6-4bf6-a39d-92007ee066cc Environmental → Air → Aircraft cruise height EF 3.1 kg 2
0346db4d-b030-46d7-ba7d-645a62cfcafe Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
ff373823-9f13-47a0-a9ac-412d421394c7 Environmental → Air → Indoor EF 3.1 kg 2
dd034b82-abcf-43a0-b64d-eb4eb163fb06 Environmental → Air → Long-term EF 3.1 kg 0
b0460d58-a9e5-48d0-998b-da07ec55757a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
e4a966c4-1f2f-4f55-8f8d-668f150945c0 Environmental → Air → Unknown EF 3.1 kg 2
b84ea25e-442b-48bd-887c-2c68f442e2d4 Environmental → Ground → Agricultural EF 3.1 kg 2
855f2661-2a01-4a3d-9cd3-1d3bf67094a0 Environmental → Ground → Non-agricultural EF 3.1 kg 2
d9cb03f3-7ce5-4705-ad7c-8d94b29d6143 Environmental → Ground → Unknown EF 3.1 kg 2
b68b8a5a-f892-49b4-b8fc-d459c7bbc28f Environmental → Water → Long-term EF 3.1 kg 0
35cd4b4d-5a21-4cc4-aa2f-6c2e8780b8e1 Environmental → Water → Ocean EF 3.1 kg 2
a623eea9-f3a8-47a5-ba63-d71b64ba8132 Environmental → Water → Surface water EF 3.1 kg 2
d045cbd1-5f59-451e-a7f1-3a2f32351eef Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-5cdfe22649a90720",
  "prefLabel": [
    {
      "@value": "3-[c10-(branched)-alkyloxy]propanenitrile",
      "@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": "3-(Isodecyloxy)propanenitrile",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:64354-92-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=64354-92-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propanenitrile, 3-(isodecyloxy)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:64354-92-3",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=64354-92-3"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C13H25NO"
      ],
      "attested_by": {
        "C13H25NO": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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          "prov:hadPrimarySource": [
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
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      ],
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      "rdfs:label": "InChIKey",
      "provenance": [
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        },
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          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)CCCCCCCOCCC#N"
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      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCOCCC#N"
          ]
        }
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C13H25NO/c1-13(2)9-6-4-3-5-7-11-15-12-8-10-14/h13H,3-9,11-12H2,1-2H3"
      ],
      "provenance": [
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        },
        {
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          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCOCCC#N"
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        }
      ],
      "attested_by": {
        "InChI=1S/C13H25NO/c1-13(2)9-6-4-3-5-7-11-15-12-8-10-14/h13H,3-9,11-12H2,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "3-(Isodecyloxy)propanenitrile"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
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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:wasAttributedTo": "consensus-flow-list",
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        },
        {
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          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCOCCC#N"
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        }
      ],
      "attested_by": {
        "211.349": [
          "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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          "prov:wasAttributedTo": "consensus-flow-list",
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          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCCCOCCC#N"
          ]
        }
      ],
      "attested_by": {
        "211.193614": [
          "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=J307.213D",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
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      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.058.927",
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        "prov:wasDerivedFrom": "pubchem.identifiers[64354-92-3]"
      }
    },
    {
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      "provenance": {
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    },
    {
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    {
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        "prov:wasDerivedFrom": "pubchem.by_cas[64354-92-3]"
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    },
    {
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      "provenance": {
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        "prov:wasDerivedFrom": "pubchem.identifiers[64354-92-3]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0346db4d-b030-46d7-ba7d-645a62cfcafe",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "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": [
        "64354-92-3"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=64354-92-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
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        }
      ],
      "provenance": {
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        ],
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    "http://semanticscience.org/resource/CHEMINF_000447": {
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      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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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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