Consensus flow list

Fatty Acid C18 Unsat Ester With Pentaerytritol

fo-7fea200eab970f34

Identity

Type
Neutral molecule
CAS
25151-96-6
EC
246-665-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Fatty Acid C18 Unsat Ester With Pentaerytritol

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

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BJXXCOMGRRCAGN-CLFAGFIQSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C41H76O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39(44)46-37-41(35-42,36-43)38-47-40(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,42-43H,3-16,21-38H2,1-2H3/b19-17-,20-18-
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCC/C=C\CCCCCCCC
IUPAC name chemrof:IUPAC_name Pentaerythritol, dioleate
Molecular formula chemrof:molecular_formula C41H76O6
Molecular mass chemrof:molecular_mass 665.053
Monoisotopic mass chemrof:monoisotopic_mass 664.56419
SMILES string chemrof:smiles_string CCCCCCCCC=CCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCC=CCCCCCCCC

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=25151-96-6 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.042.408 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9Z47CC098O enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J208.870C enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/9809915 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27273402 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
5badebfe-e5ac-4f00-a16f-ea58e4d9dd2e Environmental → Air → Aircraft cruise height EF 3.1 kg 4
5a8b5886-7ad0-49e3-bdc1-c81afa97dcd5 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
c193e9ed-0587-480e-82d6-3690c5ad9cc7 Environmental → Air → Indoor EF 3.1 kg 4
151a60d5-5a5b-43b5-9835-bfcec4d441ec Environmental → Air → Long-term EF 3.1 kg 0
7d400a00-cb1f-4857-91ed-f0a89b4234d1 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
9e335f9d-e143-4c77-9f73-04f2285c6a1a Environmental → Air → Unknown EF 3.1 kg 4
9c1cb3e6-7a1e-4593-8474-f91ad1ccabb1 Environmental → Ground → Agricultural EF 3.1 kg 4
eea419e6-3130-4c83-8fd8-e8053c4a6bc2 Environmental → Ground → Non-agricultural EF 3.1 kg 4
87fdc0fd-5b52-4c7b-b9eb-6604ef8cf76a Environmental → Ground → Unknown EF 3.1 kg 4
e90a182b-841f-4641-b917-c418d057edd3 Environmental → Water → Long-term EF 3.1 kg 0
10bbf539-0a8d-4cc7-8ebb-3ca8b0c63348 Environmental → Water → Ocean EF 3.1 kg 4
7c1de72a-82d5-4cab-b57d-55c5f042f8f5 Environmental → Water → Surface water EF 3.1 kg 4
5085be31-6964-41a9-821a-ddc2315250e0 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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  "altLabel": [
    {
      "@value": "(Z)-9-Octadecenoic acid, 2,2-bis(hydroxymethyl)-1,3-propanediyl ester",
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    {
      "@value": "1,1′-[2,2-Bis(hydroxymethyl)-1,3-propanediyl] di-(9Z)-9-octadecenoate",
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    {
      "@value": "9-Octadecenoic acid (9Z)-, 1,1′-[2,2-bis(hydroxymethyl)-1,3-propanediyl] ester",
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    {
      "@value": "Pentaerythrityl dioleate",
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