Brightway Flows 1.0
GitHub

5-methyl-tetrahydro-2-benzofuran-1,3-dione

fo-2994dbda3bd8d877

Identity

Type
Neutral molecule
CAS
34090-76-1
EC
251-823-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 5-methyl-tetrahydro-2-benzofuran-1,3-dione

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PQSSMCCJVRWTRS-UHFFFAOYSA-N, XJMUIXMLTVKITM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h3,5,7H,2,4H2,1H3
IUPAC name chemrof:IUPAC_name 5-methyl-tetrahydro-2-benzofuran-1,3-dione
Molecular formula chemrof:molecular_formula C9H10O3
SMILES string chemrof:smiles_string CC1CC=C2C(=O)OC(=O)C2C1

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=34090-76-1 enrich_references.consensus_cas_link
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6058712 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL4630649 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J169.040J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/118131 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q81976915 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
90ef10b0-35b8-408b-8f90-0d077a4e79f2 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
6c485cc4-b7de-45f8-bb50-a6e78523a7d1 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
8b27cca6-f5ce-4e19-a1b8-46dc0188e6bf Environmental → Air → Indoor EF 3.1 kg 2
85b23d10-7373-4ca7-ae89-63c962cb1667 Environmental → Air → Long-term EF 3.1 kg 0
607c9816-829e-4110-8be8-244c33209ff0 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
d4cb4020-9de0-4e20-8fba-0232baf6b478 Environmental → Air → Unknown EF 3.1 kg 2
54d8631b-8609-40a5-8e53-4db18f2b4591 Environmental → Ground → Agricultural EF 3.1 kg 2
ec5a7114-2596-476d-84da-b183460648e5 Environmental → Ground → Non-agricultural EF 3.1 kg 2
01c5c8bb-49af-4b7e-9e89-bf1439ff5a1d Environmental → Ground → Unknown EF 3.1 kg 2
d7b063a9-ed42-477c-8133-884d8de4fb96 Environmental → Water → Long-term EF 3.1 kg 0
973ddebe-59ed-48e7-903c-378003ba8d96 Environmental → Water → Ocean EF 3.1 kg 2
0e581af2-a124-421a-9cad-69c15872574d Environmental → Water → Surface water EF 3.1 kg 2
cc4bf45d-8fa9-48ec-a011-86e5701dcba5 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-2994dbda3bd8d877",
  "prefLabel": [
    {
      "@value": "5-methyl-tetrahydro-2-benzofuran-1,3-dione",
      "@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": "1,3-Isobenzofurandione, tetrahydro-5-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:34090-76-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=34090-76-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Methyltetrahydrophthalic acid anhydride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:34090-76-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=34090-76-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-Methyltetrahydroisobenzofuran-1,3-dione",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:34090-76-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=34090-76-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclohexene-1,2-dicarboxylic anhydride, 4-methyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:34090-76-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=34090-76-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tetrahydro-5-methyl-1,3-isobenzofurandione",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:34090-76-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=34090-76-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C9H10O3"
      ],
      "attested_by": {
        "C9H10O3": [
          "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:118131"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1CC=C2C(=O)OC(=O)C2C1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "PQSSMCCJVRWTRS-UHFFFAOYSA-N",
        "XJMUIXMLTVKITM-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "XJMUIXMLTVKITM-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ],
        "PQSSMCCJVRWTRS-UHFFFAOYSA-N": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:118131"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1CC=C2C(=O)OC(=O)C2C1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC1CC=C2C(=O)OC(=O)C2C1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "5-methyl-tetrahydro-2-benzofuran-1,3-dione"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1CC=C2C(=O)OC(=O)C2C1"
          ]
        }
      ],
      "attested_by": {
        "CC1CC=C2C(=O)OC(=O)C2C1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h3,5,7H,2,4H2,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "5-methyl-tetrahydro-2-benzofuran-1,3-dione"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC1CC=C2C(=O)OC(=O)C2C1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C9H10O3/c1-5-2-3-6-7(4-5)9(11)12-8(6)10/h3,5,7H,2,4H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "5-methyl-tetrahydro-2-benzofuran-1,3-dione"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "5-methyl-tetrahydro-2-benzofuran-1,3-dione"
        ]
      },
      "attested_by": {
        "5-methyl-tetrahydro-2-benzofuran-1,3-dione": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J169.040J",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:118131;CAS:34090-76-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[34090-76-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=34090-76-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "34090-76-1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID6058712",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:118131;CAS:34090-76-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[34090-76-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/118131",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:118131;CAS:34090-76-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[34090-76-1]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL4630649",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:118131;CAS:34090-76-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[34090-76-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q81976915",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:118131;CAS:34090-76-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[34090-76-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "01c5c8bb-49af-4b7e-9e89-bf1439ff5a1d",
    "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": [
        "34090-76-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=34090-76-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=34090-76-1"
        }
      ],
      "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": [
        "251-823-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=251-823-9"
      ],
      "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