Consensus flow list

Identity

Type
NeutralMolecule
CAS
686-31-7
EC
211-687-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 1,1-dimethylpropyl 2-(ethylperoxy)hexanoate

Alternative labels

12

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string IFXDUNDBQDXPQZ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H26O3/c1-6-9-10-11(7-2)12(14)15-16-13(4,5)8-3/h11H,6-10H2,1-5H3
IUPAC name chemrof:IUPAC_name tert-Amyl 2-ethylperoxyhexanoate
Molecular formula chemrof:molecular_formula C13H26O3
Molecular mass chemrof:molecular_mass 230.348
Monoisotopic mass chemrof:monoisotopic_mass 230.188195
SMILES string chemrof:smiles_string CCCCC(CC)C(=O)OOC(C)(C)CC

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=686-31-7 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.010.626 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60862368 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0JW5261S8T enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J69.552A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/102465 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3115 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27236875 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
082eaa5b-2e57-42f8-8180-2d7faf6925f9 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
507661a3-4aa3-4e59-8c64-14c6be4fd5f0 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
dd43bc4f-f3f9-44ec-97b2-7c3e2b57438b Environmental → Air → Indoor EF 3.1 kg 4
f80b58f3-a208-415f-aae4-daa2ccb47b29 Environmental → Air → Long-term EF 3.1 kg 0
4e0fc1cd-a653-4e70-8011-2a7f26496068 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
cb505d01-cdd1-4b4f-8c00-91bf4816ebce Environmental → Air → Unknown EF 3.1 kg 4
883aa132-89bc-45d4-82aa-c602f060e337 Environmental → Ground → Agricultural EF 3.1 kg 4
2b44e0d2-570e-4c56-af7b-810d8de78cec Environmental → Ground → Non-agricultural EF 3.1 kg 4
67253d8c-19ed-437b-965c-fa18763fd57d Environmental → Ground → Unknown EF 3.1 kg 4
87c86beb-c8d1-428d-8b5e-ce2ce0ffe700 Environmental → Water → Long-term EF 3.1 kg 0
d23cc825-e3fe-4086-a4ac-3384bca65bc9 Environmental → Water → Ocean EF 3.1 kg 4
2f5a068e-8196-416e-b45b-2442c367e7e6 Environmental → Water → Surface water EF 3.1 kg 4
4b1521dc-d69a-48ec-bd71-fd306c03cd1d 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-5c5d410a3e086625",
  "prefLabel": [
    {
      "@value": "1,1-dimethylpropyl 2-(ethylperoxy)hexanoate",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "Hexaneperoxoic acid, 2-ethyl-, 1,1-dimethylpropyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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      }
    },
    {
      "@value": "Lupersol TA 75",
      "@language": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Peroxyhexanoic acid, 2-ethyl-, tert-pentyl ester",
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    },
    {
      "@value": "tert-Amyl 2-ethylperhexanoate",
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    {
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}

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