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Calcium propionate

fo-3b3f46b0f00e5b7e

Identity

Type
Chemical salt
CAS
4075-81-4
EC
223-795-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Calcium propionate

Alternative labels

7

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string BCZXFFBUYPCTSJ-UHFFFAOYSA-L
InChI2D string chemrof:inchi2d_string InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2
IUPAC name chemrof:IUPAC_name Calcium propionate
Molecular formula chemrof:molecular_formula C6H10CaO4
Molecular mass chemrof:molecular_mass 186.22
Monoisotopic mass chemrof:monoisotopic_mass 186.0205
SMILES string chemrof:smiles_string CCC(=O)[O-].CCC(=O)[O-].[Ca+2]

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=4075-81-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:81716 enrich_references.chebi_id_link
KEGG https://www.genome.jp/entry/C18379 enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
0b94d514-e483-4cc2-a603-9b7d84671e67 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
0e9e5fa2-538f-4d72-99c8-b2d5b00a9cc0 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
77f93c8d-adf9-4445-acd7-d6ee6d53fe88 Environmental → Air → Indoor EF 3.1 kg 4
08f118f0-f0d9-4729-964f-88a18da1cb35 Environmental → Air → Long-term EF 3.1 kg 0
ca79cfb2-d08b-4d5e-bb49-40485485f0e1 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
04d1352a-3d1f-4f22-8648-97deddf99fe5 Environmental → Air → Unknown EF 3.1 kg 4
5c65f0bd-65e4-412c-bc79-e62f499ad793 Environmental → Ground → Agricultural EF 3.1 kg 4
0c222fd3-59b1-4591-9aa3-c1a7214fbc2f Environmental → Ground → Non-agricultural EF 3.1 kg 4
ebabc35a-fc55-4b08-824a-d2287eefacc2 Environmental → Ground → Unknown EF 3.1 kg 4
6b489ef1-9e28-466f-aeab-511620769b4e Environmental → Water → Long-term EF 3.1 kg 0
f650d7f4-f837-4c6c-9c29-7bc5c90e5d2b Environmental → Water → Ocean EF 3.1 kg 4
6fdf83c9-45fb-4291-9607-f8e6118b5759 Environmental → Water → Surface water EF 3.1 kg 4
86d1afd0-f20b-4b75-8c8a-36bca382df89 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-3b3f46b0f00e5b7e",
  "prefLabel": [
    {
      "@value": "Calcium propionate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4075-81-4",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Bioban-C",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:4075-81-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4075-81-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Calcium Dipropionate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "Calcium propanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4075-81-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Di(propanoyloxy)calcium",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4075-81-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propanoic acid, calcium salt",
      "@language": "en",
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      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=4075-81-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propanoic acid, calcium salt (2:1)",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propionic acid, calcium salt",
      "@language": "en",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
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        "C6H10CaO4"
      ],
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
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        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "@value": [
        "CCC(=O)[O-].CCC(=O)[O-].[Ca+2]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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        },
        {
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          ]
        }
      ],
      "attested_by": {
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          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/2C3H6O2.Ca/c2*1-2-3(4)5;/h2*2H2,1H3,(H,4,5);/q;;+2/p-2"
      ],
      "provenance": [
        {
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        },
        {
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          ]
        }
      ],
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "BCZXFFBUYPCTSJ-UHFFFAOYSA-L"
      ],
      "attested_by": {
        "BCZXFFBUYPCTSJ-UHFFFAOYSA-L": [
          "enrich_references.chebi_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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        },
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          "prov:hadPrimarySource": [
            "CCC(=O)[O-].CCC(=O)[O-].[Ca+2]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
        186.22
      ],
      "attested_by": {
        "186.22": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
        {
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          ],
          "prov:wasDerivedFrom": "chebi.basic_property_values.mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "CCC(=O)[O-].CCC(=O)[O-].[Ca+2]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
        186.0205
      ],
      "attested_by": {
        "186.0205": [
          "enrich_references.chebi_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Monoisotopic mass",
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      "provenance": [
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          "prov:hadPrimarySource": [
            "CCC(=O)[O-].CCC(=O)[O-].[Ca+2]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
      "@value": [
        0
      ],
      "attested_by": {
        "0": [
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        ]
      },
      "rdfs:label": "Elemental charge",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
      "provenance": {
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "chebi.basic_property_values.charge"
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Calcium propionate"
        ]
      },
      "attested_by": {
        "Calcium propionate": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=4075-81-4",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
      }
    },
    {
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      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_id_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_81716"
        ],
        "prov:wasDerivedFrom": "chebi.id"
      }
    },
    {
      "@id": "https://www.genome.jp/entry/C18379",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi.xrefs_urls"
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "04d1352a-3d1f-4f22-8648-97deddf99fe5",
    "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": [
        "4075-81-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=4075-81-4"
      ],
      "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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        "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"
  ]
}

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