Brightway Flows 1.0
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HFE-356mec3

fo-63230c67e68d5835

Identity

Type
Neutral molecule
CAS
382-34-3
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
45 across every transformer

Structure

Structure diagram for HFE-356mec3

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PKMXTDVNDDDCSY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H4F6O/c1-11-4(9,10)2(5)3(6,7)8/h2H,1H3
IUPAC name chemrof:IUPAC_name 1,1,1,2,3,3-Hexafluoro-3-methoxypropane
Molecular formula chemrof:molecular_formula C4H4F6O
Molecular mass chemrof:molecular_mass 182.063
Monoisotopic mass chemrof:monoisotopic_mass 182.016634
SMILES string chemrof:smiles_string COC(F)(F)C(F)C(F)(F)F

Known URLs

1

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=382-34-3 enrich_references.consensus_cas_link

Elementary flows

11
Flow Context Source Unit CFs
494be45e-bfe2-4c6a-a0b0-a9297599d17c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
cc6cfa17-0b29-4857-a4d0-1054158e5f95 Environmental → Air → Long-term EF 3.1 kg 2
88d49d11-1341-4c4f-8100-588c9ef805f6 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
451d6854-16fd-4437-91e5-23feba6df572 Environmental → Air → Unknown EF 3.1 kg 2
240dc188-b98d-428d-92ff-a1759f0cab38 Environmental → Ground → Agricultural EF 3.1 kg 0
8a938704-7134-4a67-aee4-eee1ce749888 Environmental → Ground → Non-agricultural EF 3.1 kg 0
c498613c-3cfe-4fe1-a1aa-71b1d375db3e Environmental → Ground → Unknown EF 3.1 kg 0
77fed02c-e22a-4dcf-827a-9c89ba8e93b8 Environmental → Water → Long-term EF 3.1 kg 0
b267d469-b1e3-4090-a323-62cf60c658c5 Environmental → Water → Ocean EF 3.1 kg 0
609b75ee-ae3a-49ac-875f-6e8977d6cc7b Environmental → Water → Surface water EF 3.1 kg 0
d5e5fe3f-1f0c-4fa3-84ac-b6a26aea5c22 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (45 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-63230c67e68d5835",
  "prefLabel": [
    {
      "@value": "HFE-356mec3",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Ether, 1,1,2,3,3,3-Hexafluoropropyl methyl-, HFE-356mec3",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "carry_member_names",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:wasDerivedFrom": "source_flow_name"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,1,1,2,3,3-Hexafluoro-3-methoxypropane"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "1,1,1,2,3,3-Hexafluoro-3-methoxypropane"
        ]
      },
      "attested_by": {
        "1,1,1,2,3,3-Hexafluoro-3-methoxypropane": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COC(F)(F)C(F)C(F)(F)F"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "1,1,1,2,3,3-Hexafluoro-3-methoxypropane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "COC(F)(F)C(F)C(F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "COC(F)(F)C(F)C(F)(F)F": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C4H4F6O/c1-11-4(9,10)2(5)3(6,7)8/h2H,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "1,1,1,2,3,3-Hexafluoro-3-methoxypropane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "COC(F)(F)C(F)C(F)(F)F"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C4H4F6O/c1-11-4(9,10)2(5)3(6,7)8/h2H,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "rdfs:label": "InChIKey",
      "@value": [
        "PKMXTDVNDDDCSY-UHFFFAOYSA-N"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "COC(F)(F)C(F)C(F)(F)F"
        ]
      },
      "attested_by": {
        "PKMXTDVNDDDCSY-UHFFFAOYSA-N": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "rdfs:label": "Molecular formula",
      "@value": [
        "C4H4F6O"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "COC(F)(F)C(F)C(F)(F)F"
        ]
      },
      "attested_by": {
        "C4H4F6O": [
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        182.063
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "COC(F)(F)C(F)C(F)(F)F"
        ]
      },
      "attested_by": {
        "182.063": [
          "rdkit_post_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": [
        182.016634
      ],
      "provenance": {
        "prov:wasGeneratedBy": "rdkit_post_consensus",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "COC(F)(F)C(F)C(F)(F)F"
        ]
      },
      "attested_by": {
        "182.016634": [
          "rdkit_post_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=382-34-3",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "382-34-3"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "240dc188-b98d-428d-92ff-a1759f0cab38",
    "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": "brightway-flows",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "382-34-3"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=382-34-3"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=382-34-3"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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