Consensus flow list

[(2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] Propionate

fo-64857ca957f2b0dc

Identity

Type
Neutral molecule
CAS
7069-42-3
EC
230-363-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for [(2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] Propionate

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string SFRPDSKECHTFQA-ONOWFSFQSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C23H34O2/c1-7-22(24)25-17-15-19(3)11-8-10-18(2)13-14-21-20(4)12-9-16-23(21,5)6/h8,10-11,13-15H,7,9,12,16-17H2,1-6H3/b11-8+,14-13+,18-10+,19-15+
Isomeric SMILES string chemrof:isomeric_smiles_string CCC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
IUPAC name chemrof:IUPAC_name [(2e,4e,6e,8e)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenyl] Propionate
Molecular formula chemrof:molecular_formula C23H34O2
Molecular mass chemrof:molecular_mass 342.523
Monoisotopic mass chemrof:monoisotopic_mass 342.25588
SMILES string chemrof:smiles_string CCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(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=7069-42-3 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.027.603 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID701019851 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/32JK994WMC enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J227.364K enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D08477 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6394572 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27256177 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
a9a1a7e8-fa98-4395-a0dc-b6a217cb4036 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
f4ae038d-4007-4577-942b-6fbf1a15e921 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1bebcbb6-84ec-420d-9bba-9f452bc1ad0a Environmental → Air → Indoor EF 3.1 kg 2
05c87f79-292c-4c0e-afe6-75b9857cf3b5 Environmental → Air → Long-term EF 3.1 kg 0
6f5b1fb9-9b1e-4a8d-bfc6-ae1d140d312c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ef06c256-ebf9-4ab5-9374-36601584b20a Environmental → Air → Unknown EF 3.1 kg 2
41de0eb9-c5e9-410a-94c9-558b1adfb9f6 Environmental → Ground → Agricultural EF 3.1 kg 2
721dc21e-373a-4c7b-8b96-e156f6953be8 Environmental → Ground → Non-agricultural EF 3.1 kg 2
469ac7fd-7c33-4a4a-a352-fc210be90117 Environmental → Ground → Unknown EF 3.1 kg 2
66a33b43-d391-4717-9cc1-8b09ae39a33c Environmental → Water → Long-term EF 3.1 kg 0
88c1bae1-7905-44db-bcbb-102f48b6e289 Environmental → Water → Ocean EF 3.1 kg 2
6e5805de-583a-45a9-9931-7316668d2e96 Environmental → Water → Surface water EF 3.1 kg 2
36d8ecf3-6a50-4528-bde6-4b8056307643 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
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        "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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