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

Hexaneperoxoic acid, 3,5,5-trimethyl-, 1,1-dimethylethyl ester
Peroxan PIN
Peroxyhexanoic acid, 3,5,5-trimethyl-, tert-butyl ester
tert-Butyl 3,5,5-trimethylhexaneperoxoate
tert-Butyl 3,5,5-trimethylhexanoyl peroxide
tert-Butyl 3,5,5-trimethylperoxyhexanoate
tert-Butyl peroxy-3,5,5-trimethylhexanoate
Trigonox 42
Trigonox 42-40B
Trigonox 42-50PS
Trigonox 42PR
Trigonox 42S

Property	Value
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

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	https://www.wikidata.org/wiki/Q27269552	enrich_references.pubchem_identifier_url

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

Everything that changed this substance (55 changes)

Open the changes page

Flow object JSON

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      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

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

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

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