Consensus flow list

Identity

Type
Neutral molecule
CAS
163802-53-7
EC
642-902-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3-(trimethoxysilyl)propyl (2e,4e)-hexa-2,4-dienoate

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

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BEEJHAQLEWGNOO-SBIWHPGTSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H22O5Si/c1-5-6-7-9-12(13)17-10-8-11-18(14-2,15-3)16-4/h5-7,9H,8,10-11H2,1-4H3/b6-5+,9-7+
Isomeric SMILES string chemrof:isomeric_smiles_string C/C=C/C=C/C(=O)OCCC[Si](OC)(OC)OC
IUPAC name chemrof:IUPAC_name 3-(trimethoxysilyl)propyl (2e,4e)-hexa-2,4-dienoate
Molecular formula chemrof:molecular_formula C12H22O5Si
Molecular mass chemrof:molecular_mass 274.389
Monoisotopic mass chemrof:monoisotopic_mass 274.12365
SMILES string chemrof:smiles_string CC=CC=CC(=O)OCCC[Si](OC)(OC)OC

Known URLs

6

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=163802-53-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.170.723 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID30889042 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.204.839K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/58361202 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q76754242 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9e0dd024-83be-4207-843a-58ac6669c4e5 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
836c8d3c-961d-43d8-a00d-ec09b2c18f22 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
67eaeb1d-d00e-43d8-8dc0-e84fbef44fc3 Environmental → Air → Indoor EF 3.1 kg 2
9d15d39a-281b-4f10-acce-51f91c78b650 Environmental → Air → Long-term EF 3.1 kg 0
73091994-00cf-4db5-9e41-8ab8b17984c6 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
f23d621b-d569-4fb7-9d6e-2a2711576d5b Environmental → Air → Unknown EF 3.1 kg 2
4bcdd2fb-7436-44d1-a654-5309fa94d199 Environmental → Ground → Agricultural EF 3.1 kg 2
2071d278-6d4d-475a-807a-72051b4f2971 Environmental → Ground → Non-agricultural EF 3.1 kg 2
5e2ebc0c-8ec0-4422-b134-70bf04bf58a4 Environmental → Ground → Unknown EF 3.1 kg 2
6ca90344-fbcd-487d-ad11-b6ef01ae2819 Environmental → Water → Long-term EF 3.1 kg 0
45f106ee-3293-4fbf-aa89-783dc7bf7cd6 Environmental → Water → Ocean EF 3.1 kg 2
7e35b125-1e1c-4e50-91dd-32189bd416e6 Environmental → Water → Surface water EF 3.1 kg 2
81596c37-50b1-4aba-96a1-adbe74493182 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-256aa90850dc6820",
  "prefLabel": [
    {
      "@value": "3-(trimethoxysilyl)propyl (2e,4e)-hexa-2,4-dienoate",
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  ],
  "altLabel": [
    {
      "@value": "2,4-Hexadienoic acid, 3-(trimethoxysilyl)propyl ester, (2E,4E)-",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,4-Hexadienoic acid, 3-(trimethoxysilyl)propyl ester, (E,E)-",
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    "https://w3id.org/chemrof/monoisotopic_mass": {
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}

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