Consensus flow list

2-ethylhexyl Octadec-9-enoate

fo-b90ffcced7084051

Identity

Type
Neutral molecule
CAS
26399-02-0
EC
247-655-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-ethylhexyl Octadec-9-enoate

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

Alternative labels

14

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string FOKDITTZHHDEHD-PFONDFGASA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C26H50O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-24-25(6-3)22-8-5-2/h14-15,25H,4-13,16-24H2,1-3H3/b15-14-
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CC)CCCC
IUPAC name chemrof:IUPAC_name (Z)-9-octadecenoic acid 2-ethylhexyl ester, (Z)-octadec-9-enoic acid 2-ethylhexyl ester, 2-ethylhexyl (Z)-octadec-9-enoate
Molecular formula chemrof:molecular_formula C26H50O2
Molecular mass chemrof:molecular_mass 394.684
Monoisotopic mass chemrof:monoisotopic_mass 394.381081
SMILES string chemrof:smiles_string CCCCCCCCC=CCCCCCCCC(=O)OCC(CC)CCCC

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=26399-02-0 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.043.308 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90893468 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/R34927QY59 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J248.923F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6438028 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1426862 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27287724 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
fb0d6509-cd57-4ddd-ac65-e0aed0674673 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
b376c7c9-9058-4685-83be-5013f87295d1 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
8e417b5f-0b34-412c-845f-c8f85d73061d Environmental → Air → Indoor EF 3.1 kg 4
f8be30db-257b-4a3e-8664-8925b8295350 Environmental → Air → Long-term EF 3.1 kg 0
b268df74-66cd-4930-81bd-8611fd2033d0 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
7cbe4802-451c-4f7c-a8a1-ff4b9735732d Environmental → Air → Unknown EF 3.1 kg 4
889465c8-7523-4d62-9c45-3e50c7e52065 Environmental → Ground → Agricultural EF 3.1 kg 4
bb5b73af-c3a8-4fe0-9ba0-9858f6c84fa6 Environmental → Ground → Non-agricultural EF 3.1 kg 4
6f0078b2-b3e3-4cba-afc3-4d63d6a01563 Environmental → Ground → Unknown EF 3.1 kg 4
d6b53477-c77d-47f7-bb9d-f85dfa013e85 Environmental → Water → Long-term EF 3.1 kg 0
5bf519fe-cb52-4fd1-ac57-bd91f57c7daf Environmental → Water → Ocean EF 3.1 kg 4
fd72cff5-716b-4fbc-9ba6-f986ceda657c Environmental → Water → Surface water EF 3.1 kg 4
82e14ed9-6442-423a-88c2-dd7f655813ee Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
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