Diethyl 2-(2-oxopropyl)butanedioate

(2-Oxopropyl)butanedioic acid diethyl ester
1,4-Diethyl 2-(2-oxopropyl)butanedioate
Butanedioic acid, (2-oxopropyl)-, diethyl ester
Butanedioic acid, 2-(2-oxopropyl)-, 1,4-diethyl ester
Diethyl acetonylsuccinate
Succinic acid, acetonyl-, diethyl ester

Property	Value
InChI2D key string chemrof:inchi2d_key_string	AAPVOVKOHNCXJA-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C11H18O5/c1-4-15-10(13)7-9(6-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3
IUPAC name chemrof:IUPAC_name	Diethyl 2-(2-oxopropyl)butanedioate
Molecular formula chemrof:molecular_formula	C11H18O5
Molecular mass chemrof:molecular_mass	230.26
Monoisotopic mass chemrof:monoisotopic_mass	230.115424
SMILES string chemrof:smiles_string	CCOC(=O)CC(CC(C)=O)C(=O)OCC

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=1187-74-2	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.129.537	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID40420187	enrich_references.pubchem_identifier_url
ebi.ac.uk	https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3182026	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.629.004A	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/5463816	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q72469044	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
921d77d1-bc8e-4e8e-a1c4-cb2d03abe896	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
8367015d-d188-438f-a030-5578e5ca62d7	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
529f0957-ea21-4382-9e13-40f66fa3e162	Environmental → Air → Indoor	EF 3.1	kg	2
225c274b-1e5e-4183-b2e3-d444d547332d	Environmental → Air → Long-term	EF 3.1	kg	0
28ec55be-10e6-4001-b200-47bebf2d2cc4	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
c988f2ac-91e7-4204-bb4b-a8e725b32a89	Environmental → Air → Unknown	EF 3.1	kg	2
a4467f3c-f74c-4156-9f1e-c2190e39f888	Environmental → Ground → Agricultural	EF 3.1	kg	2
8e17d3f6-e183-4f19-8eb5-3f19c93243b7	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
9d3d0d25-30fb-471f-93b4-58b7b32917bb	Environmental → Ground → Unknown	EF 3.1	kg	2
4bdbb12c-5225-4422-9e8b-59f17cc7697a	Environmental → Water → Long-term	EF 3.1	kg	0
2add6a98-d802-4580-b361-5c8f13e20707	Environmental → Water → Ocean	EF 3.1	kg	2
f1c03677-7818-4826-a2e1-f7e25e275360	Environmental → Water → Surface water	EF 3.1	kg	2
5dda86d6-e7a9-4652-b50c-1eb5bd71f091	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-fd8f514b9e553da7",
  "prefLabel": [
    {
      "@value": "Diethyl 2-(2-oxopropyl)butanedioate",
      "@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": "(2-Oxopropyl)butanedioic acid diethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1187-74-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1187-74-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,4-Diethyl 2-(2-oxopropyl)butanedioate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1187-74-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1187-74-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butanedioic acid, (2-oxopropyl)-, diethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1187-74-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1187-74-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Butanedioic acid, 2-(2-oxopropyl)-, 1,4-diethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1187-74-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1187-74-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Diethyl acetonylsuccinate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1187-74-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1187-74-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Succinic acid, acetonyl-, diethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1187-74-2",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1187-74-2"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C11H18O5"
      ],
      "attested_by": {
        "C11H18O5": [
          "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:5463816"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)CC(CC(C)=O)C(=O)OCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "AAPVOVKOHNCXJA-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "AAPVOVKOHNCXJA-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:5463816"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)CC(CC(C)=O)C(=O)OCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCOC(=O)CC(CC(C)=O)C(=O)OCC"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Diethyl 2-(2-oxopropyl)butanedioate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)CC(CC(C)=O)C(=O)OCC"
          ]
        }
      ],
      "attested_by": {
        "CCOC(=O)CC(CC(C)=O)C(=O)OCC": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C11H18O5/c1-4-15-10(13)7-9(6-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Diethyl 2-(2-oxopropyl)butanedioate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)CC(CC(C)=O)C(=O)OCC"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C11H18O5/c1-4-15-10(13)7-9(6-8(3)12)11(14)16-5-2/h9H,4-7H2,1-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Diethyl 2-(2-oxopropyl)butanedioate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Diethyl 2-(2-oxopropyl)butanedioate"
        ]
      },
      "attested_by": {
        "Diethyl 2-(2-oxopropyl)butanedioate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        230.26
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)CC(CC(=O)C)C(=O)OCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)CC(CC(C)=O)C(=O)OCC"
          ]
        }
      ],
      "attested_by": {
        "230.26": [
          "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": [
        230.115424
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)CC(CC(=O)C)C(=O)OCC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC(=O)CC(CC(C)=O)C(=O)OCC"
          ]
        }
      ],
      "attested_by": {
        "230.115424": [
          "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=J1.629.004A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5463816;CAS:1187-74-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1187-74-2]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.129.537",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5463816;CAS:1187-74-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1187-74-2]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=1187-74-2",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5463816;CAS:1187-74-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1187-74-2]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID40420187",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5463816;CAS:1187-74-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1187-74-2]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/5463816",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5463816;CAS:1187-74-2"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[1187-74-2]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3182026",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5463816;CAS:1187-74-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1187-74-2]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q72469044",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:5463816;CAS:1187-74-2"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[1187-74-2]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "225c274b-1e5e-4183-b2e3-d444d547332d",
    "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": [
        "1187-74-2"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=1187-74-2"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=1187-74-2"
        }
      ],
      "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": [
        "413-860-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=413-860-0"
      ],
      "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"
  ]
}

Diethyl 2-(2-oxopropyl)butanedioate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard