Consensus flow list

Identity

Type
Neutral molecule
CAS
720-94-5
EC
615-712-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione

Alternative labels

11

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string WRZMHTIRFOFFPY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H9F3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
IUPAC name chemrof:IUPAC_name 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
Molecular formula chemrof:molecular_formula C11H9F3O2
Molecular mass chemrof:molecular_mass 230.185
Monoisotopic mass chemrof:monoisotopic_mass 230.055464
SMILES string chemrof:smiles_string Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1

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=720-94-5 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.106.243 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID00338613 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/599J6Q8THK enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.325.932A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/550193 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=489903 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q72495457 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e4cd5d67-9a72-4c9e-983c-6af6c776785c Environmental → Air → Aircraft cruise height EF 3.1 kg 2
d421cf1f-cf7a-41c3-9919-32cdbeb3602e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
a4e08724-5796-49d3-9ce8-5d3db191233d Environmental → Air → Indoor EF 3.1 kg 2
4f5512b8-f02c-4901-8cd8-397c1552b989 Environmental → Air → Long-term EF 3.1 kg 0
c1a90129-6e7b-40f0-9030-ed588017ae4f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a93394b2-53ce-45aa-a04c-9febaf688920 Environmental → Air → Unknown EF 3.1 kg 2
d89a9b52-3a35-4145-b8a9-72cb69b8e980 Environmental → Ground → Agricultural EF 3.1 kg 2
4f88e111-38d0-4ff1-8e10-708d515286fc Environmental → Ground → Non-agricultural EF 3.1 kg 2
5d12ce6b-5116-409e-ae4b-aae258d4ce7e Environmental → Ground → Unknown EF 3.1 kg 2
eee98467-3e6b-4db6-b9a1-505b64a6fd8b Environmental → Water → Long-term EF 3.1 kg 0
97597085-fae3-43b4-bda8-8ce45487981e Environmental → Water → Ocean EF 3.1 kg 2
09b6fe79-1801-475f-a920-57306a593399 Environmental → Water → Surface water EF 3.1 kg 2
9a9296cc-4953-428b-9a21-6a936bba5383 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-647b49674f7af646",
  "prefLabel": [
    {
      "@value": "4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione",
      "@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": "(4-Methylbenzoyl)trifluoroacetone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,1,1-Trifluoro-4-(4-methylphenyl)-2,4-butanedione",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,3-Butanedione, 4,4,4-trifluoro-1-(4-methylphenyl)-",
      "@language": "en",
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      }
    },
    {
      "@value": "1,3-Butanedione, 4,4,4-trifluoro-1-p-tolyl-",
      "@language": "en",
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    },
    {
      "@value": "1-(4-Methylphenyl)-4,4,4-trifluorobutane-1,3-dione",
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    {
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    },
    {
      "@value": "4,4,4-Trifluoro-1-(p-tolyl)butan-1,3-dione",
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    {
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    },
    {
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}

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