Consensus flow list

4-butoxy-4-oxobut-2-enoic Acid

fo-08d9631c493b6b97

Identity

Type
Neutral molecule
CAS
925-21-3
EC
213-116-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 4-butoxy-4-oxobut-2-enoic Acid

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

9

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string UTOVMEACOLCUCK-PLNGDYQASA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H12O4/c1-2-3-6-12-8(11)5-4-7(9)10/h4-5H,2-3,6H2,1H3,(H,9,10)/b5-4-
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCOC(=O)/C=C\C(=O)O
IUPAC name chemrof:IUPAC_name (Z)-4-butoxy-4-keto-but-2-enoic acid, (Z)-4-butoxy-4-oxidanylidene-but-2-enoic acid, (Z)-4-butoxy-4-oxo-2-butenoic acid, (Z)-4-butoxy-4-oxo-but-2-enoic acid, (Z)-4-butoxy-4-oxobut-2-enoic acid
Molecular formula chemrof:molecular_formula C8H12O4
Molecular mass chemrof:molecular_mass 172.18
Monoisotopic mass chemrof:monoisotopic_mass 172.073559
SMILES string chemrof:smiles_string CCCCOC(=O)C=CC(=O)O

Known URLs

8

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=925-21-3 enrich_references.consensus_cas_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:145719 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.011.925 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2027337 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/F2LD7FVO1L enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J102.416G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5356726 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27277547 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
0b3ea4b0-86bd-49cb-a0bd-6c6b00911515 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
174093b1-130c-4495-bd2c-68cfd8c1ff93 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
31fb00e6-3122-4d15-880d-cbf42de038c7 Environmental → Air → Indoor EF 3.1 kg 2
411896d6-21ca-4cd2-90e8-2abeb66306c4 Environmental → Air → Long-term EF 3.1 kg 0
22036e90-de63-41da-8f69-49c68fe731a0 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
8c4c115d-c858-4837-9437-09f0e6a14f48 Environmental → Air → Unknown EF 3.1 kg 2
b19457e5-ed99-4c28-928b-c8531e37da6a Environmental → Ground → Agricultural EF 3.1 kg 2
067c339a-9ebb-48a8-8ef6-8add4260cf68 Environmental → Ground → Non-agricultural EF 3.1 kg 2
ac905a93-9169-4f9a-8f87-9209f0f06312 Environmental → Ground → Unknown EF 3.1 kg 2
7209375b-fd98-41f1-b2c9-9980bd08dfd0 Environmental → Water → Long-term EF 3.1 kg 0
e81b35f9-f992-4b55-a5f0-57ac2d1613ae Environmental → Water → Ocean EF 3.1 kg 2
e9d1d7d5-232b-46ac-9bb1-131591367830 Environmental → Water → Surface water EF 3.1 kg 2
08682e4e-e8a6-4898-999b-a78a68e41107 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
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    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "213-116-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=213-116-3"
      ],
      "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"
  ]
}

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