Consensus flow list

[(2e)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-butenyl]triphenylphosphonium Chloride

fo-5bdda502527920b8

Identity

Type
Chemical salt
CAS
62285-89-6
EC
613-004-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for [(2e)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-butenyl]triphenylphosphonium Chloride

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LAFYJDVIGZVSIE-IMPZXOFZSA-M
InChI2D string chemrof:inchi2d_string InChI=1S/C28H32O2P.ClH/c1-23(27-29-21-28(2,3)22-30-27)19-20-31(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26;/h4-19,27H,20-22H2,1-3H3;1H/q+1;/p-1/b23-19+;
Isomeric SMILES string chemrof:isomeric_smiles_string C/C(=C\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCC(C)(C)CO1.[Cl-]
IUPAC name chemrof:IUPAC_name [(2e)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-butenyl]triphenylphosphonium Chloride
Molecular formula chemrof:molecular_formula C28H32ClO2P
Molecular mass chemrof:molecular_mass 466.989
Monoisotopic mass chemrof:monoisotopic_mass 466.182845
SMILES string chemrof:smiles_string CC(=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCC(C)(C)CO1.[Cl-]

Known URLs

3

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=62285-89-6 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID401335109 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11048922 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
6ed844ee-7ed3-4718-932e-d5cd2fbde34d Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e5068f6a-e80e-42b9-80c9-16bef79e0163 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8a5368f0-9340-468f-b6b7-7441ab4c8991 Environmental → Air → Indoor EF 3.1 kg 2
bbb49a6f-442e-4c4e-b602-a0ed537395a9 Environmental → Air → Long-term EF 3.1 kg 0
103e2645-59ae-4310-ad84-62d34c054eea Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ab355dab-9847-46d6-974b-51be25ffbe38 Environmental → Air → Unknown EF 3.1 kg 2
1148e2af-5349-462b-919d-38d56a36be13 Environmental → Ground → Agricultural EF 3.1 kg 2
433984ab-57ae-4bf3-bb39-01b820ef3e8e Environmental → Ground → Non-agricultural EF 3.1 kg 2
ff8964af-0578-47ab-abfa-37e13b0760c3 Environmental → Ground → Unknown EF 3.1 kg 2
6acdf8ed-25b4-466a-b6a9-6356903edbdb Environmental → Water → Long-term EF 3.1 kg 0
5978d393-fb64-4fd2-be96-7b262cda8bd0 Environmental → Water → Ocean EF 3.1 kg 2
0fc20838-5768-4c2b-abfb-dcdd1ee7cd24 Environmental → Water → Surface water EF 3.1 kg 2
64beebd5-b48b-4e94-bea6-f75a4cbc7f66 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-5bdda502527920b8",
  "prefLabel": [
    {
      "@value": "[(2e)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-butenyl]triphenylphosphonium Chloride",
      "@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": "Phosphonium, [(2E)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-butenyl]triphenyl-, chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:62285-89-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=62285-89-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phosphonium, [3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-butenyl]triphenyl-, chloride, (E)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:62285-89-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=62285-89-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C28H32ClO2P"
      ],
      "attested_by": {
        "C28H32ClO2P": [
          "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:11048922"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C/C(=C\\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCC(C)(C)CO1.[Cl-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "LAFYJDVIGZVSIE-IMPZXOFZSA-M"
      ],
      "attested_by": {
        "LAFYJDVIGZVSIE-IMPZXOFZSA-M": [
          "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:11048922"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C/C(=C\\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCC(C)(C)CO1.[Cl-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCC(C)(C)CO1.[Cl-]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "[(2e)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-butenyl]triphenylphosphonium Chloride"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C/C(=C\\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCC(C)(C)CO1.[Cl-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C/C(=C\\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCC(C)(C)CO1.[Cl-]"
          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
        }
      ],
      "attested_by": {
        "C/C(=C\\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCC(C)(C)CO1.[Cl-]": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C28H32O2P.ClH/c1-23(27-29-21-28(2,3)22-30-27)19-20-31(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26;/h4-19,27H,20-22H2,1-3H3;1H/q+1;/p-1/b23-19+;"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "[(2e)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-butenyl]triphenylphosphonium Chloride"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C/C(=C\\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCC(C)(C)CO1.[Cl-]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C28H32O2P.ClH/c1-23(27-29-21-28(2,3)22-30-27)19-20-31(24-13-7-4-8-14-24,25-15-9-5-10-16-25)26-17-11-6-12-18-26;/h4-19,27H,20-22H2,1-3H3;1H/q+1;/p-1/b23-19+;": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "[(2e)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-butenyl]triphenylphosphonium Chloride"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "[(2e)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-butenyl]triphenylphosphonium Chloride"
        ]
      },
      "attested_by": {
        "[(2e)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-butenyl]triphenylphosphonium Chloride": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        466.989
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C/C(=C\\C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)/C4OCC(CO4)(C)C.[Cl-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C/C(=C\\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCC(C)(C)CO1.[Cl-]"
          ]
        }
      ],
      "attested_by": {
        "466.989": [
          "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": [
        466.182845
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C/C(=C\\C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)/C4OCC(CO4)(C)C.[Cl-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C/C(=C\\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCC(C)(C)CO1.[Cl-]"
          ]
        }
      ],
      "attested_by": {
        "466.182845": [
          "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/isomeric_smiles_string": {
      "rdfs:label": "isomeric smiles string",
      "@value": [
        "C/C(=C\\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCC(C)(C)CO1.[Cl-]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "[(2e)-3-(5,5-dimethyl-1,3-dioxan-2-yl)-2-butenyl]triphenylphosphonium Chloride"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C/C(=C\\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C1OCC(C)(C)CO1.[Cl-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "semantic_typing.classify",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:wasDerivedFrom": "smiles_string"
        }
      ]
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=62285-89-6",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11048922;CAS:62285-89-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[62285-89-6]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID401335109",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11048922;CAS:62285-89-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[62285-89-6]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/11048922",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:11048922;CAS:62285-89-6"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[62285-89-6]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0fc20838-5768-4c2b-abfb-dcdd1ee7cd24",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "multi_component_ionic",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/ChemicalSalt"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.multi_component_ionic"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "62285-89-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=62285-89-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=62285-89-6"
        }
      ],
      "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": [
        "613-004-8"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=613-004-8"
      ],
      "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/ChemicalSalt"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.