Consensus flow list

Identity

Type
NeutralMolecule
CAS
1694-31-1
EC
216-904-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Butanoic Acid, 3-oxo-, 1,1-dimethylethyl Ester

Alternative labels

10

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JKUYRAMKJLMYLO-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3
IUPAC name chemrof:IUPAC_name Butanoic Acid, 3-oxo-, 1,1-dimethylethyl Ester
Molecular formula chemrof:molecular_formula C8H14O3
Molecular mass chemrof:molecular_mass 158.197
Monoisotopic mass chemrof:monoisotopic_mass 158.094294
SMILES string chemrof:smiles_string CC(=O)CC(=O)OC(C)(C)C

Known URLs

9

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=1694-31-1 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.015.367 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4044402 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=42869 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3187029 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/1D3DOS61GX enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J100.916H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/15538 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27252262 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
422e728d-a701-4311-aba1-a1baa3444a9c Environmental → Air → Aircraft cruise height EF 3.1 kg 2
d3b2e2d9-70be-47e2-bb22-b5c6473dad3b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
f8c9855d-2ac5-4e80-9662-e07e77ed54d1 Environmental → Air → Indoor EF 3.1 kg 2
5a225d65-ed5d-4335-ab16-1606ee7749b8 Environmental → Air → Long-term EF 3.1 kg 0
2f8c652e-f534-4159-9c0b-5f98ce66ab5a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
92295ef9-000a-43aa-8cb5-aaf074bdd99d Environmental → Air → Unknown EF 3.1 kg 2
ad2c7557-1bd3-4072-a5e9-2cf73fcc8c8c Environmental → Ground → Agricultural EF 3.1 kg 2
68ef6979-09a3-4120-b29d-7e6064a8dc51 Environmental → Ground → Non-agricultural EF 3.1 kg 2
39a5ea22-20d4-4b78-aff1-70f17d420c5d Environmental → Ground → Unknown EF 3.1 kg 2
cc75f577-85a3-4a2d-a7e1-97743bd2d9ca Environmental → Water → Long-term EF 3.1 kg 0
00c3d597-84d3-41e9-9a49-f338ccfa3129 Environmental → Water → Ocean EF 3.1 kg 2
7fb656c0-b270-40ff-8ff0-2ec685f1e9d1 Environmental → Water → Surface water EF 3.1 kg 2
4cd2165d-6c60-48fe-ad84-1304562a40c6 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
{
  "flow_object_id": "fo-d6fbad27f1bd8104",
  "prefLabel": [
    {
      "@value": "Butanoic Acid, 3-oxo-, 1,1-dimethylethyl Ester",
      "@language": "en",
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,1-Dimethylethyl acetoacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Oxobutanoic acid 1,1-dimethylethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Oxobutyric acid tert-butyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetoacetic acid, tert-butyl ester",
      "@language": "en",
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    },
    {
      "@value": "Lonza TBAA",
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      }
    },
    {
      "@value": "tert-Butyl 3-oxobutanoate",
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    },
    {
      "@value": "tert-Butyl 3-oxobutyrate",
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    },
    {
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}

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