Brightway Flows 1.0
GitHub

3-[butoxy(methyl)phosphoryl]-1-cyanopropyl Acetate

fo-02bcece40ad943a5

Identity

Type
Neutral molecule
CAS
167004-78-6
EC
605-460-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3-[butoxy(methyl)phosphoryl]-1-cyanopropyl Acetate

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FVJMPOQOCYFLLM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H20NO4P/c1-4-5-7-15-17(3,14)8-6-11(9-12)16-10(2)13/h11H,4-8H2,1-3H3
IUPAC name chemrof:IUPAC_name 3-[butoxy(methyl)phosphoryl]-1-cyanopropyl Acetate
Molecular formula chemrof:molecular_formula C11H20NO4P
Molecular mass chemrof:molecular_mass 261.258
Monoisotopic mass chemrof:monoisotopic_mass 261.112995
SMILES string chemrof:smiles_string CCCCOP(C)(=O)CCC(C#N)OC(C)=O

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=167004-78-6 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.110.691 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60889055 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/HU81O2K1GB enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/44145865 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27280109 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
c9300428-fad0-45e3-a1bf-5a61320708cd Environmental → Air → Aircraft cruise height EF 3.1 kg 4
86c8f839-9c89-4085-ab1b-b08cd3724101 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
68d7fee1-578b-4c4f-86af-7fa66b10fbf2 Environmental → Air → Indoor EF 3.1 kg 4
0fbad700-c07b-4e49-a5a1-868441581c58 Environmental → Air → Long-term EF 3.1 kg 0
510e313d-05d3-4075-9634-47ca115cd114 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
3aed98fc-26b8-41bf-9e37-a1c9f514b508 Environmental → Air → Unknown EF 3.1 kg 4
8b35dc34-1dd2-4f2c-aa76-39f90772d102 Environmental → Ground → Agricultural EF 3.1 kg 4
e7208993-491d-4a62-9540-518a741694ef Environmental → Ground → Non-agricultural EF 3.1 kg 4
d15d7f7b-8865-401e-a3db-148b3a5307b8 Environmental → Ground → Unknown EF 3.1 kg 4
555ed33d-cd34-4369-bd49-d188b78bfa9f Environmental → Water → Long-term EF 3.1 kg 0
986c34d6-262a-48cb-bee9-b57cff6d2753 Environmental → Water → Ocean EF 3.1 kg 4
ca18de0f-ef5d-42d7-9dc1-a0e7f1271222 Environmental → Water → Surface water EF 3.1 kg 4
cd471ecd-79e8-42c4-9145-7ce15c0f2e22 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-02bcece40ad943a5",
  "prefLabel": [
    {
      "@value": "3-[butoxy(methyl)phosphoryl]-1-cyanopropyl Acetate",
      "@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-[Butoxy(methyl)phosphoryl]-1-cyanopropyl] acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:167004-78-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=167004-78-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butyl P-[3-(acetyloxy)-3-cyanopropyl]-P-methylphosphinate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:167004-78-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=167004-78-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phosphinic acid, [3-(acetyloxy)-3-cyanopropyl]methyl-, butyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:167004-78-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=167004-78-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phosphinic acid, P-[3-(acetyloxy)-3-cyanopropyl]-P-methyl-, butyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:167004-78-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=167004-78-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C11H20NO4P"
      ],
      "attested_by": {
        "C11H20NO4P": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:44145865"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOP(C)(=O)CCC(C#N)OC(C)=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "FVJMPOQOCYFLLM-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "FVJMPOQOCYFLLM-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:44145865"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOP(C)(=O)CCC(C#N)OC(C)=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCOP(C)(=O)CCC(C#N)OC(C)=O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3-[butoxy(methyl)phosphoryl]-1-cyanopropyl Acetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOP(C)(=O)CCC(C#N)OC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "CCCCOP(C)(=O)CCC(C#N)OC(C)=O": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C11H20NO4P/c1-4-5-7-15-17(3,14)8-6-11(9-12)16-10(2)13/h11H,4-8H2,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3-[butoxy(methyl)phosphoryl]-1-cyanopropyl Acetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOP(C)(=O)CCC(C#N)OC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C11H20NO4P/c1-4-5-7-15-17(3,14)8-6-11(9-12)16-10(2)13/h11H,4-8H2,1-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "3-[butoxy(methyl)phosphoryl]-1-cyanopropyl Acetate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "3-[butoxy(methyl)phosphoryl]-1-cyanopropyl Acetate"
        ]
      },
      "attested_by": {
        "3-[butoxy(methyl)phosphoryl]-1-cyanopropyl Acetate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        261.258
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOP(=O)(C)CCC(C#N)OC(=O)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOP(C)(=O)CCC(C#N)OC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "261.258": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "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": [
        261.112995
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOP(=O)(C)CCC(C#N)OC(=O)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCOP(C)(=O)CCC(C#N)OC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "261.112995": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.110.691",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:44145865;CAS:167004-78-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[167004-78-6]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=167004-78-6",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:44145865;CAS:167004-78-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[167004-78-6]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID60889055",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:44145865;CAS:167004-78-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[167004-78-6]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/HU81O2K1GB",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:44145865;CAS:167004-78-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[167004-78-6]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/44145865",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:44145865;CAS:167004-78-6"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[167004-78-6]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27280109",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:44145865;CAS:167004-78-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[167004-78-6]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0fbad700-c07b-4e49-a5a1-868441581c58",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "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": [
        "167004-78-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=167004-78-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=167004-78-6"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "605-460-1"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=605-460-1"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Something wrong here?

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

Keyboard

?
Show or hide this map
/
Focus search
Esc
Close