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Vinyl Propionate

fo-df8f7d67d5c67920

Identity

Type
Neutral molecule
CAS
105-38-4
EC
203-293-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Vinyl Propionate

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string UIWXSTHGICQLQT-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h4H,2-3H2,1H3
IUPAC name chemrof:IUPAC_name Vinyl Propionate
Molecular formula chemrof:molecular_formula C5H8O2
Molecular mass chemrof:molecular_mass 100.117
Monoisotopic mass chemrof:monoisotopic_mass 100.052429
SMILES string chemrof:smiles_string C=COC(=O)CC

Known URLs

10

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=105-38-4 enrich_references.consensus_cas_link
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=25035-84-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.994 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9051537 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5275 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2437OJ3190 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J36.594G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7750 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q2527233 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Vinyl_propionate enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
fb37b5d0-851f-4333-b3be-329e27d54d02 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
0f716618-e5a3-4e2a-bd54-191de58de864 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b958bde8-1269-466b-ad55-d570126c7f72 Environmental → Air → Indoor EF 3.1 kg 2
fa5504ca-db9c-4789-bad8-04f51949b4fc Environmental → Air → Long-term EF 3.1 kg 0
6e44fa09-470b-43f6-b8b4-e6c550bd3792 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
3293297a-b6af-4c3d-8fea-551094b6786b Environmental → Air → Unknown EF 3.1 kg 2
85cafead-987b-4962-a9da-32643e98f341 Environmental → Ground → Agricultural EF 3.1 kg 2
1b563758-4843-432d-b422-6e6b206dfe08 Environmental → Ground → Non-agricultural EF 3.1 kg 2
dbc6bcec-48a7-4ee5-a646-083cf4901238 Environmental → Ground → Unknown EF 3.1 kg 2
1fd89e5b-55e0-4924-bf38-772655bb2bd2 Environmental → Water → Long-term EF 3.1 kg 0
5aa2cc1e-91f9-4636-93f8-8acfc02eeef6 Environmental → Water → Ocean EF 3.1 kg 2
8e142536-ddd9-4fcd-ae6c-7a6e03456128 Environmental → Water → Surface water EF 3.1 kg 2
c5a6f8d8-2dd2-4643-bc41-20bff2fa0148 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-df8f7d67d5c67920",
  "prefLabel": [
    {
      "@value": "Vinyl Propionate",
      "@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": "Propanoic acid, ethenyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:105-38-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=105-38-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propionic acid, vinyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:105-38-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=105-38-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Vinyl propanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:105-38-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=105-38-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C5H8O2"
      ],
      "attested_by": {
        "C5H8O2": [
          "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": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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        }
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "UIWXSTHGICQLQT-UHFFFAOYSA-N"
      ],
      "attested_by": {
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        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Vinyl Propionate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=COC(=O)CC"
          ]
        }
      ],
      "attested_by": {
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          "rdkit_post_consensus"
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h4H,2-3H2,1H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Vinyl Propionate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=COC(=O)CC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C5H8O2/c1-3-5(6)7-4-2/h4H,2-3H2,1H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Vinyl Propionate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Vinyl Propionate"
        ]
      },
      "attested_by": {
        "Vinyl Propionate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        100.117
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(=O)OC=C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=COC(=O)CC"
          ]
        }
      ],
      "attested_by": {
        "100.117": [
          "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": [
        100.052429
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "C=COC(=O)CC"
          ]
        }
      ],
      "attested_by": {
        "100.052429": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J36.594G",
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[105-38-4]"
      }
    },
    {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[105-38-4]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=105-38-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "pubchem.identifiers[105-38-4]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID9051537",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[105-38-4]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5275",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[105-38-4]"
      }
    },
    {
      "@id": "https://en.wikipedia.org/wiki/Vinyl_propionate",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7750;CAS:105-38-4"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[105-38-4]"
      }
    },
    {
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[105-38-4]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/7750",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:7750;CAS:105-38-4"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[105-38-4]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q2527233",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[105-38-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0f716618-e5a3-4e2a-bd54-191de58de864",
    "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": [
        "105-38-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=105-38-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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        }
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
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    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
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      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=203-293-5"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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