Brightway Flows 1.0
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6-[(3-{[(6-carboxycyclohex-3-en-1-yl)carbonyl]oxy}-2,2-dimethylpropoxy)carbonyl]cyclohex-3-ene-1-carboxylate

fo-c6e7055f892ed4f6

Identity

Type
Neutral molecule
CAS
41026-17-9
EC
255-180-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
52 across every transformer

Structure

Structure diagram for 6-[(3-{[(6-carboxycyclohex-3-en-1-yl)carbonyl]oxy}-2,2-dimethylpropoxy)carbonyl]cyclohex-3-ene-1-carboxylate

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string WYEWIMCFHPCSOP-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H28O8/c1-21(2,11-28-19(26)15-9-5-3-7-13(15)17(22)23)12-29-20(27)16-10-6-4-8-14(16)18(24)25/h3-6,13-16H,7-12H2,1-2H3,(H,22,23)(H,24,25)
IUPAC name chemrof:IUPAC_name 6-[3-(6-carboxycyclohex-3-en-1-yl)carbonyloxy-2,2-dimethyl-propoxy]carbonylcyclohex-3-ene-1-carboxylic acid, 6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethyl-propoxy]carbonylcyclohex-3-ene-1-carboxylic acid, 6-[3-(6-carboxycyclohex-3-ene-1-carbonyl)oxy-2,2-dimethylpropoxy]carbonylcyclohex-3-ene-1-carboxylic acid, 6-[[3-[(6-carboxy-1-cyclohex-3-enyl)-oxomethoxy]-2,2-dimethylpropoxy]-oxomethyl]-1-cyclohex-3-enecarboxylic acid
Molecular formula chemrof:molecular_formula C21H28O8
Molecular mass chemrof:molecular_mass 408.447
Monoisotopic mass chemrof:monoisotopic_mass 408.178418
SMILES string chemrof:smiles_string CC(C)(COC(=O)C1CC=CCC1C(=O)O)COC(=O)C2CC=CCC2C(=O)O

Known URLs

5

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=41026-17-9 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90961393 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J294.811G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/20841611 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q126676425 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
bd63952e-429d-4e28-a24f-9bb35a12fd0f Environmental → Air → Aircraft cruise height EF 3.1 kg 4
ea6c2b65-d633-4229-b094-3b2f32914a64 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
d04ee4d1-c972-47ca-87c9-88aee0bae970 Environmental → Air → Indoor EF 3.1 kg 4
0acce055-f62f-432e-938f-25db1da2e55f Environmental → Air → Long-term EF 3.1 kg 0
c0967614-0bae-4221-9ea6-c9312198297d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
552bde63-d535-445a-aae6-7052181e29b5 Environmental → Air → Unknown EF 3.1 kg 4
1bf15f2b-090b-4206-bc51-39bf42a512bf Environmental → Ground → Agricultural EF 3.1 kg 4
1bb78822-3124-4f14-97fa-bcdab2b9285b Environmental → Ground → Non-agricultural EF 3.1 kg 4
269421c0-bddc-4029-86a5-d07109daade6 Environmental → Ground → Unknown EF 3.1 kg 4
113c9e07-a6e1-4a1b-b9ce-2c6d1c10a18a Environmental → Water → Long-term EF 3.1 kg 0
897f9e14-cd74-4415-af8e-a50dc16b2be0 Environmental → Water → Ocean EF 3.1 kg 4
5efbb255-852a-4ce6-8165-8138b22e669d Environmental → Water → Surface water EF 3.1 kg 4
06e36a7a-66fa-43e2-b9f3-28cabd5b59c5 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (52 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-c6e7055f892ed4f6",
  "prefLabel": [
    {
      "@value": "6-[(3-{[(6-carboxycyclohex-3-en-1-yl)carbonyl]oxy}-2,2-dimethylpropoxy)carbonyl]cyclohex-3-ene-1-carboxylate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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      }
    }
  ],
  "altLabel": [
    {
      "@value": "4-Cyclohexene-1,2-dicarboxylic acid, 2,2-dimethyl-1,3-propanediyl ester",
      "@language": "en",
      "@lang": "en",
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}

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