Consensus flow list

Identity

Type
Neutral molecule
CAS
34443-12-4
EC
252-029-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3-({[(tert-butylperoxy)carbonyl]oxy}methyl)heptane

Alternative labels

16

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BRQMAAFGEXNUOL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H26O5/c1-6-8-9-11(7-2)10-15-12(14)16-18-17-13(3,4)5/h11H,6-10H2,1-5H3
IUPAC name chemrof:IUPAC_name tert-Butylperoxy 2-ethylhexyl carbonate
Molecular formula chemrof:molecular_formula C13H26O4
Molecular mass chemrof:molecular_mass 246.347
Monoisotopic mass chemrof:monoisotopic_mass 246.183109
SMILES string chemrof:smiles_string CCCCC(CC)COC(=O)OOOC(C)(C)C

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=34443-12-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.047.284 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2044921 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3185717 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2H9JK72OB3 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J250.892C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/61931 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27254744 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9552d684-c4b6-4072-bba9-8bc0c765ddea Environmental → Air → Aircraft cruise height EF 3.1 kg 2
492dec8e-819d-44e9-9f97-532a2c08650b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
f2990e14-c721-4954-8438-9cb476632afc Environmental → Air → Indoor EF 3.1 kg 2
16f7d2d9-a0ac-408b-bda7-6e33a77e4523 Environmental → Air → Long-term EF 3.1 kg 0
e1bcdb83-86aa-4c5d-afdf-8a63d1d1b409 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
b6c2c6ee-0a92-4002-99ec-ac99a60a226f Environmental → Air → Unknown EF 3.1 kg 2
d54c0333-b926-4a13-b610-c55f35ca5b59 Environmental → Ground → Agricultural EF 3.1 kg 2
a86512c5-8e34-4a59-9a67-e3e346e3f7b4 Environmental → Ground → Non-agricultural EF 3.1 kg 2
f29177e2-392a-4091-a0af-16c69decb11b Environmental → Ground → Unknown EF 3.1 kg 2
1ab6fa4b-dc2e-48b4-84b1-752cf396f3b7 Environmental → Water → Long-term EF 3.1 kg 0
539500f7-65e2-484d-9363-3a76483a08be Environmental → Water → Ocean EF 3.1 kg 2
4165ebbe-13b1-4b40-896d-52fc07d05a68 Environmental → Water → Surface water EF 3.1 kg 2
5f7bd2ba-6351-44b3-a1b2-ead47ff65277 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-7750b803434acc0f",
  "prefLabel": [
    {
      "@value": "3-({[(tert-butylperoxy)carbonyl]oxy}methyl)heptane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2-Ethylhexyl tert-Butyl peroxy carbonate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carbonoperoxoic acid, OO-(1,1-dimethylethyl) O-(2-ethylhexyl) ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Esperox C 496",
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        ],
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      }
    },
    {
      "@value": "Luperox TBEC",
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      }
    },
    {
      "@value": "Lupersol TBEC",
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      }
    },
    {
      "@value": "O-(2-Ethylhexyl) OO-tert-butyl peroxycarbonate",
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      "@value": "OO-tert-butyl O-(2-ethylhexyl) monoperoxycarbonate",
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    },
    {
      "@value": "Perbutyl E",
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    {
      "@value": "tert-Butylperoxy 2-ethylhexyl monocarbonate",
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  "properties": {
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        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "34443-12-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=34443-12-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=34443-12-4"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "252-029-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=252-029-5"
      ],
      "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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