Consensus flow list

Tert-butyl 3,5,5-tris(methylperoxy)hexanoate

fo-799d3bb72aab1767

Identity

Type
Neutral molecule
CAS
13122-18-4
EC
236-050-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Tert-butyl 3,5,5-tris(methylperoxy)hexanoate

Alternative labels

12

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VSJBBIJIXZVVLQ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H26O3/c1-10(9-12(2,3)4)8-11(14)15-16-13(5,6)7/h10H,8-9H2,1-7H3
IUPAC name chemrof:IUPAC_name tert-Butyl 3,5,5-trimethylhexaneperoxoate
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 CC(CC(=O)OOC(C)(C)C)CC(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=13122-18-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.032.758 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID40864365 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/84TC2IY818 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.395H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/114465 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/Q27269552 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
82c72750-2932-4e58-b58f-17f84ccc47d6 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
5980c9df-f85f-4350-80ed-83fed4de494d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
f800bc58-a9dd-4935-b3c8-f66d29e380f9 Environmental → Air → Indoor EF 3.1 kg 4
2e7e5a60-17c3-4386-ba2d-75eeff44e26e Environmental → Air → Long-term EF 3.1 kg 0
aaeda95f-71de-4fa4-a452-e6c415864bcb Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
4a2cd96c-1069-4cfd-a91b-c842f82a4e09 Environmental → Air → Unknown EF 3.1 kg 4
6646314b-ef02-44d9-bf87-f9474047a1f0 Environmental → Ground → Agricultural EF 3.1 kg 4
4d811755-0a25-4b97-b181-f7779718f30e Environmental → Ground → Non-agricultural EF 3.1 kg 4
6ba262f6-942e-4b79-9c56-230b95ce36e6 Environmental → Ground → Unknown EF 3.1 kg 4
98db4dba-d95c-4d53-ab05-5d7391ceefb6 Environmental → Water → Long-term EF 3.1 kg 0
c59452fe-a705-448a-ba8c-0fac4da8f18c Environmental → Water → Ocean EF 3.1 kg 4
f535e806-b17a-40cf-b77a-c48be132513e Environmental → Water → Surface water EF 3.1 kg 4
55b22479-3560-47f1-a93b-2924637d81fc 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-799d3bb72aab1767",
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  "altLabel": [
    {
      "@value": "Hexaneperoxoic acid, 3,5,5-trimethyl-, 1,1-dimethylethyl ester",
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