Consensus flow list

Identity

Type
Neutral molecule
CAS
3457-61-2
EC
222-389-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Tert-butyl 1-methyl-1-phenylethyl Peroxide

Alternative labels

13

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BIISIZOQPWZPPS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H20O2/c1-12(2,3)14-15-13(4,5)11-9-7-6-8-10-11/h6-10H,1-5H3
IUPAC name chemrof:IUPAC_name Tert-butyl 1-methyl-1-phenylethyl Peroxide
Molecular formula chemrof:molecular_formula C13H20O2
Molecular mass chemrof:molecular_mass 208.301
Monoisotopic mass chemrof:monoisotopic_mass 208.14633
SMILES string chemrof:smiles_string CC(C)(C)OOC(C)(C)c1ccccc1

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=30026-92-7 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=3457-61-2 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.020.355 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9063039 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/J78XB9M8IR enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.053H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/76997 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3105 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27281299 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
8c75561c-c5a6-4500-87c6-7720728860f7 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
12692b36-30b6-4eab-b3b0-c7592efeea49 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
10f368c6-f1d8-41ea-ab7e-0f159172d57e Environmental → Air → Indoor EF 3.1 kg 4
533adada-6630-4267-bc8d-e6ba2071e2be Environmental → Air → Long-term EF 3.1 kg 0
15f0ad92-cea1-4130-b316-06fcfd2ae93b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
5b648e91-b587-4dbe-96b1-bc8f60ae2728 Environmental → Air → Unknown EF 3.1 kg 4
414b322b-7a92-40e1-813e-9adb603140a4 Environmental → Ground → Agricultural EF 3.1 kg 4
5fdfe12d-9e50-4008-a7f3-ae5ed149d742 Environmental → Ground → Non-agricultural EF 3.1 kg 4
1133790e-ed39-4a4c-829a-d43ae4517234 Environmental → Ground → Unknown EF 3.1 kg 4
c5b4e969-104b-47ae-a9de-6e3f1a759e9d Environmental → Water → Long-term EF 3.1 kg 0
deb48fe2-54dd-4216-9967-5df163043ec9 Environmental → Water → Ocean EF 3.1 kg 4
876d6544-5016-4da5-a55c-7d7686e84dc8 Environmental → Water → Surface water EF 3.1 kg 4
cfc49019-6c56-451d-81a1-b23b8008bfc1 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-e62236c21d5f63cf",
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    {
      "@value": "2-(tert-Butylperoxy)-2-phenylpropane",
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    {
      "@value": "7-(tert-Butylperoxy)cumene",
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    },
    {
      "@value": "Cumyl tert-butyl peroxide",
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      "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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