Consensus flow list

Fatty Acids, C16-18 (even Numbered) And C18-unsatd., Tetraesters With 2,2-bis(hydroxymethyl)1,3-propanediol

fo-0e2d4f7d1280de4d

Identity

Type
Neutral molecule
CAS
19321-40-5
EC
242-960-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Fatty Acids, C16-18 (even Numbered) And C18-unsatd., Tetraesters With 2,2-bis(hydroxymethyl)1,3-propanediol

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

Alternative labels

10

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QTIMEBJTEBWHOB-PMDAXIHYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C77H140O8/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-73(78)82-69-77(70-83-74(79)66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2,71-84-75(80)67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-85-76(81)68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h33-40H,5-32,41-72H2,1-4H3/b37-33-,38-34-,39-35-,40-36-
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)(COC(=O)CCCCCCC/C=C\CCCCCCCC)COC(=O)CCCCCCC/C=C\CCCCCCCC
IUPAC name chemrof:IUPAC_name Pentaerythritol, tetraoleate
Molecular formula chemrof:molecular_formula C77H140O8
Molecular mass chemrof:molecular_mass 1193.959
Monoisotopic mass chemrof:monoisotopic_mass 1193.054821
SMILES string chemrof:smiles_string CCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCCC)(COC(=O)CCCCCCCC=CCCCCCCCC)COC(=O)CCCCCCCC=CCCCCCCCC

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=19321-40-5 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.039.039 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID80893371 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/TR8SGI88PN enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J36.611K enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6436503 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27290212 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
83cfcc3c-4085-4624-b96e-43b398f3b0f3 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
4bc555fb-809e-4fe2-a829-6b1aa9c9468b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
10a6294e-8bae-496a-875b-3411bba3ecf7 Environmental → Air → Indoor EF 3.1 kg 4
93b91a0d-6245-46b5-91c5-f90f58613479 Environmental → Air → Long-term EF 3.1 kg 0
bda44dde-bf27-41bb-a7b0-986a2c7a11f9 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
43f09e41-f94b-437a-b197-53b45338288a Environmental → Air → Unknown EF 3.1 kg 4
fd7eceba-02bd-43a2-9bf3-c13b801e5b68 Environmental → Ground → Agricultural EF 3.1 kg 4
18cfd172-0305-4f94-bdc1-d64aef5085b8 Environmental → Ground → Non-agricultural EF 3.1 kg 4
19822aa5-c232-40ab-acfc-1d7199c38717 Environmental → Ground → Unknown EF 3.1 kg 4
6b2873fa-474f-4561-a89b-b4c2f91aaa69 Environmental → Water → Long-term EF 3.1 kg 0
1b83fafe-4e47-4f6f-bf71-3b2dac198fbd Environmental → Water → Ocean EF 3.1 kg 2
9b80a995-2e15-45f0-b14c-5fc65e94f13f Environmental → Water → Surface water EF 3.1 kg 4
58bd8b51-55dd-446f-a501-c0d87ba66b36 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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