Ethane-1,2-diyl Bis(3-oxobutanoate)

Acetoacetic acid, ethylene ester
Butanoic acid, 3-oxo-, 1,1′-(1,2-ethanediyl) ester
Ethylene bis(acetoacetate)
Ethylene Glycol Bisacetoacetate
Ethylene glycol diacetoacetate

Property	Value
InChI2D key string chemrof:inchi2d_key_string	SJCUPJATWUWGAV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C10H14O6/c1-7(11)5-9(13)15-3-4-16-10(14)6-8(2)12/h3-6H2,1-2H3
IUPAC name chemrof:IUPAC_name	Ethane-1,2-diyl Bis(3-oxobutanoate)
Molecular formula chemrof:molecular_formula	C10H14O6
Molecular mass chemrof:molecular_mass	230.216
Monoisotopic mass chemrof:monoisotopic_mass	230.079038
SMILES string chemrof:smiles_string	CC(=O)CC(=O)OCCOC(=O)CC(C)=O

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=5459-04-1	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.024.295	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID00203019	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=24317	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/40IGR8Y7QW	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J210.517I	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/79566	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q27258333	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
5aeb98c2-d4c7-43a2-bbb0-8de64c338099	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
324746f3-d6b8-4948-bafe-b7409c4c534b	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
82ff0a76-a69e-4ef2-bbfb-f60898db26a7	Environmental → Air → Indoor	EF 3.1	kg	2
84b6982e-e8cf-46e4-94de-30fe8a4fcdf0	Environmental → Air → Long-term	EF 3.1	kg	0
212504ab-cab2-458f-b6e4-35ba885941f3	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
d3974cf1-77fa-4bd2-9d35-dcaea59db08f	Environmental → Air → Unknown	EF 3.1	kg	2
5a7551b1-1be4-4f00-ba89-b1da620e3197	Environmental → Ground → Agricultural	EF 3.1	kg	2
31173c18-e8a9-4d28-b35a-8035a302b87e	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
3f87cc00-7075-4376-ae72-a49d212df90c	Environmental → Ground → Unknown	EF 3.1	kg	2
48c983af-b28e-4e87-b286-d7c4a51d0cdb	Environmental → Water → Long-term	EF 3.1	kg	0
c50b89b8-c268-4c5c-961b-beefa0c39011	Environmental → Water → Ocean	EF 3.1	kg	2
a8ef7aee-79e6-4dfc-90e1-0ca2c3390a40	Environmental → Water → Surface water	EF 3.1	kg	2
fc125a26-96a7-43a9-b2d4-5e8180b7ed0a	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-5f900cf67c844092",
  "prefLabel": [
    {
      "@value": "Ethane-1,2-diyl Bis(3-oxobutanoate)",
      "@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": "Acetoacetic acid, ethylene ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:5459-04-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5459-04-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butanoic acid, 3-oxo-, 1,1′-(1,2-ethanediyl) ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:5459-04-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5459-04-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethylene bis(acetoacetate)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:5459-04-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5459-04-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethylene Glycol Bisacetoacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:5459-04-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5459-04-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethylene glycol diacetoacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CAS:5459-04-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=5459-04-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H14O6"
      ],
      "attested_by": {
        "C10H14O6": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:79566"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(=O)CC(=O)OCCOC(=O)CC(C)=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "SJCUPJATWUWGAV-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "SJCUPJATWUWGAV-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CID:79566"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(=O)CC(=O)OCCOC(=O)CC(C)=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(=O)CC(=O)OCCOC(=O)CC(C)=O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Ethane-1,2-diyl Bis(3-oxobutanoate)"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(=O)CC(=O)OCCOC(=O)CC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "CC(=O)CC(=O)OCCOC(=O)CC(C)=O": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C10H14O6/c1-7(11)5-9(13)15-3-4-16-10(14)6-8(2)12/h3-6H2,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "Ethane-1,2-diyl Bis(3-oxobutanoate)"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(=O)CC(=O)OCCOC(=O)CC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C10H14O6/c1-7(11)5-9(13)15-3-4-16-10(14)6-8(2)12/h3-6H2,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Ethane-1,2-diyl Bis(3-oxobutanoate)"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "Ethane-1,2-diyl Bis(3-oxobutanoate)"
        ]
      },
      "attested_by": {
        "Ethane-1,2-diyl Bis(3-oxobutanoate)": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        230.216
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(=O)CC(=O)OCCOC(=O)CC(=O)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(=O)CC(=O)OCCOC(=O)CC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "230.216": [
          "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": [
        230.079038
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(=O)CC(=O)OCCOC(=O)CC(=O)C"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "brightway-flows",
          "prov:hadPrimarySource": [
            "CC(=O)CC(=O)OCCOC(=O)CC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "230.079038": [
          "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=J210.517I",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:79566;CAS:5459-04-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5459-04-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.024.295",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:79566;CAS:5459-04-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5459-04-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=5459-04-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "5459-04-1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID00203019",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:79566;CAS:5459-04-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5459-04-1]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=24317",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:79566;CAS:5459-04-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5459-04-1]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/40IGR8Y7QW",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:79566;CAS:5459-04-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5459-04-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/79566",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:79566;CAS:5459-04-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[5459-04-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27258333",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "CID:79566;CAS:5459-04-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[5459-04-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "212504ab-cab2-458f-b6e4-35ba885941f3",
    "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": [
        "5459-04-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=5459-04-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=5459-04-1"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "226-724-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=226-724-9"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "brightway-flows",
        "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"
  ]
}

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

Ethane-1,2-diyl Bis(3-oxobutanoate)

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Something wrong here?

Keyboard