9-Octadecenoic acid (9Z)-, 2,2-bis[[[(9Z)-1-oxo-9-octadecenyl]oxy]methyl]-1,3-propanediyl ester (CED0128032)

Record Information

Version

1.0

Creation Date

2016-05-19 03:28:11 UTC

Update Date

2026-04-17 15:57:30 UTC

Accession Number

CHEM010791

Identification

Common Name

9-Octadecenoic acid (9Z)-, 2,2-bis[[[(9Z)-1-oxo-9-octadecenyl]oxy]methyl]-1,3-propanediyl ester

Class

Small Molecule

Description

9-Octadecenoic acid (9Z)-, 2,2-bis[[[(9Z)-1-oxo-9-octadecenyl]oxy]methyl]-1,3-propanediyl ester belongs to the tetracarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the chemical formula C77H140O8. With an average molecular weight of 1,194 g/mol, 9-Octadecenoic acid (9Z)-, 2,2-bis[[[(9Z)-1-oxo-9-octadecenyl]oxy]methyl]-1,3-propanediyl ester is a heavy molecule. In industrial applications, the substance is utilized as a viscosity modifier, softener, and conditioner. It has been identified in one recorded source: drinking water. Regarding human exposure, the recorded route is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[(9Z)-Octadec-9-enoyloxy]-2,2-bis({[(9Z)-octadec-9-enoyloxy]methyl})propyl (9Z)-octadec-9-enoic acid	Generator
Pentaerythritol tetraoleic acid	Generator

Chemical Formula

C₇₇H₁₄₀O₈

Average Molecular Mass

1193.959 g/mol

Monoisotopic Mass

1193.055 g/mol

CAS Registry Number

19321-40-5

IUPAC Name

3-[(9Z)-octadec-9-enoyloxy]-2,2-bis({[(9Z)-octadec-9-enoyloxy]methyl})propyl (9Z)-octadec-9-enoate

Traditional Name

3-[(9Z)-octadec-9-enoyloxy]-2,2-bis({[(9Z)-octadec-9-enoyloxy]methyl})propyl (9Z)-octadec-9-enoate

SMILES

[H]\C(CCCCCCCC)=C(/[H])CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC)(COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC)COC(=O)CCCCCCC\C([H])=C(\[H])CCCCCCCC

InChI Identifier

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-

InChI Key

QTIMEBJTEBWHOB-PMDAXIHYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	6.7e-06 g/L	ALOGPS
logP	10.02	ALOGPS
logP	27.05	ChemAxon
logS	-8.2	ALOGPS
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	105.2 Å²	ChemAxon
Rotatable Bond Count	72	ChemAxon
Refractivity	367.37 m³·mol⁻¹	ChemAxon
Polarizability	157.52 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-0950000006-a4918bc196bbed2ce3cf	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02vi-1390002005-59ecbf25e475a29faf45	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01e9-2490004004-a08c98efdd03b362ca03	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-0960000001-97174a4a03f69c566251	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0190000012-64c921e6ed8ba2271613	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-1090000002-d471fe679bbcdd49c2d8	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2002.0	Log mg/kg	[1100:3600]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
490		Personal care & cosmetics	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Cannabinoid receptor 2	Q9QZN9	Rattus norvegicus	Predicted (SEA)	3.26967
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	0.700643
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	5.99439
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	4.5931
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	4.7488
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	2.64687
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	1.32344
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	10.0426
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	1.63483
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	1.55698
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	8.79696
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	5.29375
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	10.5096
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	8.40772
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	4.51525
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	17.4382
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	1.71268
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	15.8034
Click to view 3D structure	Esterase	A3QR02	Chilo suppressalis	Predicted (SEA)	0.544945
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	0.856341
Click to view 3D structure	Platelet glycoprotein 4	P16671	Humans	Predicted (SEA)	0.0778492
Click to view 3D structure	Fatty acid-binding protein, adipocyte	P15090	Humans	Predicted (SEA)	2.02408
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	1.63483
Click to view 3D structure	Cannabinoid receptor 2	P47936	Mus musculus	Predicted (SEA)	10.5875
Click to view 3D structure	Free fatty acid receptor 4	Q5NUL3	Humans	Predicted (SEA)	7.78492