Consensus flow list

2-ethylhexyl Trans-4-methoxycinnamate

fo-8d81da3cef8446d5

Identity

Type
Neutral molecule
CAS
83834-59-7
EC
629-661-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2-ethylhexyl Trans-4-methoxycinnamate

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

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string YBGZDTIWKVFICR-JLHYYAGUSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCC(CC)COC(=O)/C=C/c1ccc(OC)cc1
IUPAC name chemrof:IUPAC_name 2-ethylhexyl Trans-4-methoxycinnamate
Molecular formula chemrof:molecular_formula C18H26O3
Molecular mass chemrof:molecular_mass 290.403
Monoisotopic mass chemrof:monoisotopic_mass 290.188195
SMILES string chemrof:smiles_string CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1

Known URLs

19

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=83834-59-7 enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88667 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.024.341 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.157.824 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9047205 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB09496 enrich_references.pubchem_identifier_url
drugcentral.org https://drugcentral.org/drugcard/4236 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=26466 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4Y5P7MUD51 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0061861 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J184.019C enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J210.537C enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D05225 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=122707 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C66252 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5355130 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/13369 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q739648 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Octyl_methoxycinnamate enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
472928f1-5403-4309-83bb-bd1d3e14753d Environmental → Air → Aircraft cruise height EF 3.1 kg 4
59c89f49-8c75-49ed-b012-dcb119a71d84 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
3df2eb42-6afb-4662-9311-513c74f56334 Environmental → Air → Indoor EF 3.1 kg 4
369fbde4-370a-40df-9419-01f76f5b6a0c Environmental → Air → Long-term EF 3.1 kg 0
26066e66-ce09-4ccf-b427-fab7c8e978ad Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
fdf3857a-b517-422a-b4a8-32469732f1e6 Environmental → Air → Unknown EF 3.1 kg 4
d8dcb423-87bd-4ba3-9ca1-9298307f9297 Environmental → Ground → Agricultural EF 3.1 kg 4
6d4c043e-5834-4aed-bd8a-cad1c05ab4e9 Environmental → Ground → Non-agricultural EF 3.1 kg 4
ddef71f2-e268-4d7c-ab08-9d8a7cec6ef1 Environmental → Ground → Unknown EF 3.1 kg 4
b33328df-8f0f-4d75-bc9d-c0aad2676a85 Environmental → Water → Long-term EF 3.1 kg 0
13638740-a89a-48ff-bf4d-337314095f99 Environmental → Water → Ocean EF 3.1 kg 4
18391400-faeb-4254-8730-dbbb3ba4d96d Environmental → Water → Surface water EF 3.1 kg 4
78bcafd2-359e-4257-a052-dd86c0ea8976 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
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}

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