Consensus flow list

N-(2-hydroxypropyl)octadec-9-enamide

fo-0fd22e0912422fe2

Identity

Type
Neutral molecule
CAS
111-05-7
EC
203-828-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for N-(2-hydroxypropyl)octadec-9-enamide

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

Alternative labels

11

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string UDZAXLGLNUMCRX-KHPPLWFESA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H41NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(24)22-19-20(2)23/h10-11,20,23H,3-9,12-19H2,1-2H3,(H,22,24)/b11-10-
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCCCCC/C=C\CCCCCCCC(=O)NCC(C)O
IUPAC name chemrof:IUPAC_name (9Z)-N-(2-Hydroxypropyl)-9-octadecenamide
Molecular formula chemrof:molecular_formula C21H41NO2
Molecular mass chemrof:molecular_mass 339.564
Monoisotopic mass chemrof:monoisotopic_mass 339.31373
SMILES string chemrof:smiles_string CCCCCCCCC=CCCCCCCCC(=O)NCC(C)O

Known URLs

7

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=111-05-7 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.481 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90883304 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/63Y91GM18S enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J193.586K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6436066 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27263662 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
8b765b65-1621-4bb7-8573-90cff9a44474 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
c8b4ea88-3f72-46d9-9af2-8957dd6f592d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
fd4ae368-4bda-4f8a-b209-0c5327a99e42 Environmental → Air → Indoor EF 3.1 kg 2
613eb326-7241-460e-86d3-4ddc29d82d6f Environmental → Air → Long-term EF 3.1 kg 0
1a9d1f59-c5ef-4597-932a-06ae8baaee77 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fef0a41c-a6cb-4f8e-b87e-b11e803fc579 Environmental → Air → Unknown EF 3.1 kg 2
fd7b0ba9-79dd-4412-8627-e207047a0913 Environmental → Ground → Agricultural EF 3.1 kg 2
d06ad63d-1164-4678-ba68-318a5f710667 Environmental → Ground → Non-agricultural EF 3.1 kg 2
2e6c8196-97ea-4a91-a3df-816b62574d8a Environmental → Ground → Unknown EF 3.1 kg 2
91ced722-239e-4c75-b1ae-1c8789623897 Environmental → Water → Long-term EF 3.1 kg 0
c5107239-85eb-4994-a228-0531f3a93079 Environmental → Water → Ocean EF 3.1 kg 2
6e594951-d857-4d3d-96ae-9ae8befe59fa Environmental → Water → Surface water EF 3.1 kg 2
ffc99d35-a706-414a-a62e-36ee02bc9d5c 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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  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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