Consensus flow list

Identity

Type
Neutral molecule
CAS
12542-30-2
EC
235-697-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-propenoic Acid Hexahydro-4,7-methano-1h-indenyl Ester

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FXUKGXDXEJLUNK-FMIVXFBMSA-N, ISRJTGUYHVPAOR-UHFFFAOYSA-N, QIUNGSAMKOAMJV-UHFFFAOYSA-N, RXUBNQTUDCVFNN-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H16O2/c1-2-12(14)15-11-6-5-10-8-3-4-9(7-8)13(10)11/h2,8,10-11H,1,3-7H2
IUPAC name chemrof:IUPAC_name 2-propenoic Acid Hexahydro-4,7-methano-1h-indenyl Ester
Molecular formula chemrof:molecular_formula C13H12O2, C13H16O2, C14H18O2
SMILES string chemrof:smiles_string C=CC(=O)OC1CCC2C1=C1CCC2C1

Known URLs

8

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=12542-30-2 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.032.439 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J308.540F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/133612065 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/21663845 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/3037072 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/53824076 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q126611666 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
601448e5-baef-40aa-86f5-46ce45432345 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
798ee8d5-b824-40dd-97ae-9b7af31c3300 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
5c59ab14-659a-46a1-a08e-56d5c68ead3a Environmental → Air → Indoor EF 3.1 kg 4
c5d8a61c-a7d2-4beb-b557-07853c1745cd Environmental → Air → Long-term EF 3.1 kg 0
0f06cd8b-be1a-47d0-a072-b7b5aadfa5a8 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
d0babb76-a905-41cc-891d-71a5dae33b00 Environmental → Air → Unknown EF 3.1 kg 4
0d109be9-c65b-4fd8-91d5-e0c80d4042ad Environmental → Ground → Agricultural EF 3.1 kg 4
286529b8-f26e-4220-8970-71fa5da62b9a Environmental → Ground → Non-agricultural EF 3.1 kg 4
2d7d1e17-04f8-458b-b4bf-dc2c763d4660 Environmental → Ground → Unknown EF 3.1 kg 4
32bb5ae6-7b3c-4c9c-9d02-c2c1ee1bebe3 Environmental → Water → Long-term EF 3.1 kg 0
dac43154-a8f4-4cc8-82b0-3d304f59db02 Environmental → Water → Ocean EF 3.1 kg 4
165efc0e-b30d-45bc-8336-66bc0b96d2c9 Environmental → Water → Surface water EF 3.1 kg 4
321a500c-3c2d-4b6d-bdf4-5fe0343d5e66 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-bb156e5fcd7f335a",
  "prefLabel": [
    {
      "@value": "2-propenoic Acid Hexahydro-4,7-methano-1h-indenyl Ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Propenoic acid, 3a,4,7,7a,?,?-hexahydro-4,7-methano-1H-indenyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=12542-30-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C13H12O2",
        "C13H16O2",
        "C14H18O2"
      ],
      "attested_by": {
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          "enrich_references.pubchem_semantic"
        ],
        "C13H16O2": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ],
        "C14H18O2": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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    },
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        ],
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        ],
        "RXUBNQTUDCVFNN-UHFFFAOYSA-N": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
        "C=CC(=O)OC1CCC2C1=C1CCC2C1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          ]
        },
        {
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        }
      ],
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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      ],
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          ]
        },
        {
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      ],
      "attested_by": {
        "InChI=1S/C13H16O2/c1-2-12(14)15-11-6-5-10-8-3-4-9(7-8)13(10)11/h2,8,10-11H,1,3-7H2": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-propenoic Acid Hexahydro-4,7-methano-1h-indenyl Ester"
      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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        ]
      },
      "attested_by": {
        "2-propenoic Acid Hexahydro-4,7-methano-1h-indenyl Ester": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
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    {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0d109be9-c65b-4fd8-91d5-e0c80d4042ad",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
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      ],
      "provenance": {
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  },
  "classifications": {
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      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=12542-30-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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        }
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      "provenance": {
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        "prov:wasDerivedFrom": "ec_numbers"
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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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