Consensus flow list

Identity

Type
Neutral molecule
CAS
141-97-9
EC
205-516-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Ethyl Acetoacetate

Alternative labels

22

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string XYIBRDXRRQCHLP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H10O3/c1-3-9-6(8)4-5(2)7/h3-4H2,1-2H3
IUPAC name chemrof:IUPAC_name Ethyl Acetoacetate
Molecular formula chemrof:molecular_formula C6H10O3
Molecular mass chemrof:molecular_mass 130.143
Monoisotopic mass chemrof:monoisotopic_mass 130.06299, 130.062994
SMILES string chemrof:smiles_string CCOC(=O)CC(C)=O

Known URLs

39

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=141-97-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4893 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.005.015 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1024 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.13865426.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2027092 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=8657 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL169176 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/ethyl-acetoacetate enrich_references.pubchem_identifier_url
foodb.food foodb.food:FDB003241 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/IZP61H3TB1 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031216 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.493H enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C03500 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C03500 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=44759 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=ETHYL-ACETOACETATE enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:EAC enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8868 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1993 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/15084322 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/1521830 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16233006 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23142514 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24010347 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25558982 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26521683 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29341217 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/30890485 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/31193366 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/32562527 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33876098 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/33920266 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7370749 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9301121 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9615478 enrich_references.chebi_xrefs
reaxys reaxys:385838 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q47192 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Ethyl_acetoacetate enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
e42a826b-2acd-4afe-91ec-e8fc48e106d9 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
98e376a9-8b30-4d57-8ae2-1c9b038b4c73 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
909fcb8f-0f38-4daa-a059-c3ee9c3714b7 Environmental → Air → Indoor EF 3.1 kg 4
38860ad7-64e8-42a7-b6f4-bdd4f8e24c81 Environmental → Air → Long-term EF 3.1 kg 0
05d128bf-b636-4193-9f06-03b60dcedf27 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
efb6ec56-bcaf-456a-952e-40fa50107b92 Environmental → Air → Unknown EF 3.1 kg 4
960d7d51-23fd-48ad-a7d0-c75e9cab2a93 Environmental → Ground → Agricultural EF 3.1 kg 4
08c231de-43d4-490f-a32f-aa6d0d0ce3ee Environmental → Ground → Non-agricultural EF 3.1 kg 4
a7382204-faba-4a00-8d73-9206fd31c3fc Environmental → Ground → Unknown EF 3.1 kg 4
e5cce145-f5da-443b-b8d2-b5bf68c8d0d8 Environmental → Water → Long-term EF 3.1 kg 0
0dff5e9c-39e0-40a7-babb-4e192a8505d1 Environmental → Water → Ocean EF 3.1 kg 4
ede57f08-49a2-4530-9ea3-6bc3132bc1ef Environmental → Water → Surface water EF 3.1 kg 4
8989d712-980a-467a-9835-0a50e75ab7c2 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-7e288677e7e1ca2c",
  "prefLabel": [
    {
      "@value": "Ethyl Acetoacetate",
      "@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": "1-ethoxybutane-1,3-dione",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_4893"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-ketobutyric acid ethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_4893"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-oxobutanoic acid ethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_4893"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-oxobutyric acid ethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_4893"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "acetoacetic acid ethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_4893"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Acetoacetic acid, ethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141-97-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141-97-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetylacetic acid ethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141-97-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141-97-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "active acetyl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_4893"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Butanoic acid, 3-oxo-, ethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141-97-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141-97-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "diacetic ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_4893"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "EAA",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141-97-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141-97-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethyl 2-acetoacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141-97-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141-97-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethyl 2-methyl-3-oxopropionate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141-97-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141-97-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethyl 3-ketobutyrate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:141-97-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=141-97-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "ethyl 3-oxidanylidenebutanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_4893"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "ethyl 3-oxobutanoate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_4893"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "ethyl 3-oxobutyrate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_4893"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Ethyl acetonecarboxylate",
      "@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=141-97-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "ethyl acetyl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_4893"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "ethyl acetylacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_4893"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "ethyl acetylacetonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_4893"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "ethyl beta-ketobutyrate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_4893"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C6H10O3"
      ],
      "attested_by": {
        "C6H10O3": [
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      },
      "rdfs:label": "Molecular formula",
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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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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
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      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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      ],
      "provenance": [
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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": [
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      ],
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      "rdfs:label": "InChIKey",
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          "prov:hadPrimarySource": [
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "@value": [
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      ],
      "attested_by": {
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      },
      "rdfs:label": "Molecular mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
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    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
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