Consensus flow list

Identity

Type
Neutral molecule
CAS
7078-98-0
EC
429-460-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2,6-bis(1,1-dimethylethyl)-4-(phenylenemethylene)cyclohexa-2,5-dien-1-one

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string HCUWXYBKPSKTAB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H26O/c1-20(2,3)17-13-16(12-15-10-8-7-9-11-15)14-18(19(17)22)21(4,5)6/h7-14H,1-6H3
IUPAC name chemrof:IUPAC_name 2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-(phenylmethylene)-
Molecular formula chemrof:molecular_formula C21H26O
Molecular mass chemrof:molecular_mass 294.438
Monoisotopic mass chemrof:monoisotopic_mass 294.198365
SMILES string chemrof:smiles_string CC(C)(C)C1=CC(=Cc2ccccc2)C=C(C(C)(C)C)C1=O

Known URLs

7

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=7078-98-0 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.102.781 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.118.490 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6052453 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.529.688G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/160881 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q81985098 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
f6e1bd91-6ec4-43bf-a13a-86341e577d24 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
4ba19fb5-9ed8-43fa-8b86-fd1b359023a7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
3554825a-390e-48e6-8fcd-5e28b6891af1 Environmental → Air → Indoor EF 3.1 kg 4
a50a4a81-ee64-4a06-b801-8207e2f36071 Environmental → Air → Long-term EF 3.1 kg 0
f9e2f147-08f8-4df7-90c7-dd48b47cb06b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
7228227e-93b2-4315-9906-676dd76e4577 Environmental → Air → Unknown EF 3.1 kg 4
1ec8c268-c16c-480a-b43b-c05add1701dd Environmental → Ground → Agricultural EF 3.1 kg 4
02b0aa28-b491-4be1-8d19-fddf7046e1d7 Environmental → Ground → Non-agricultural EF 3.1 kg 4
f3c4c67a-2ac0-43e2-9699-d893b47170df Environmental → Ground → Unknown EF 3.1 kg 4
beeb863e-bac3-4033-9a5a-a968f344168f Environmental → Water → Long-term EF 3.1 kg 0
0c7ca172-1dea-4af8-89dd-573d577e3193 Environmental → Water → Ocean EF 3.1 kg 4
3d36f17d-0f20-44b6-8927-147839958262 Environmental → Water → Surface water EF 3.1 kg 4
1d6f43cc-d418-494c-bb04-04380f1204dd Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-b18e90f69ad2d123",
  "prefLabel": [
    {
      "@value": "2,6-bis(1,1-dimethylethyl)-4-(phenylenemethylene)cyclohexa-2,5-dien-1-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-(phenylmethylene)-",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,5-Cyclohexadien-1-one, 4-benzylidene-2,6-di-tert-butyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,6-Bis(1,1-dimethylethyl)-4-(phenylmethylene)-2,5-cyclohexadien-1-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,6-Di-tert-butyl-4-benzylidene-cyclohexa-2,5-dienone",
      "@language": "en",
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    },
    {
      "@value": "4-Benzylidene-2,6-di-tert-butyl-2,5-cyclohexadien-1-one",
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    },
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      "@value": "4-Benzylidene-2,6-di-tert-butylcyclohexa-2,5-dienone",
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    },
    {
      "@value": "4-Phenylmethylene-2,6-di-tert-butyl-2,5-cyclohexadien-1-one",
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