Isooctadecanoic acid, 2-ethyl-2-[[(1-oxoisooctadecyl)oxy]methyl]-1,3-propanediyl ester (CED0179267)

Record Information

Version

1.0

Creation Date

2016-05-19 04:26:16 UTC

Update Date

2026-08-23 03:09:39 UTC

Accession Number

CHEM014227

Identification

Common Name

Isooctadecanoic acid, 2-ethyl-2-[[(1-oxoisooctadecyl)oxy]methyl]-1,3-propanediyl ester

Class

Small Molecule

Description

Isooctadecanoic acid, 2-ethyl-2-[[(1-oxoisooctadecyl)oxy]methyl]-1,3-propanediyl ester belongs to the tricarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 933.58 g/mol, Isooctadecanoic acid, 2-ethyl-2-[[(1-oxoisooctadecyl)oxy]methyl]-1,3-propanediyl ester is a heavy molecule. This compound has the chemical formula C60H116O6. Industrially, it is utilized as a conditioner and softener. The substance has been identified in two recorded sources: drinking water and water supply, as well as food, food processing, and cookware, specifically in processing meats. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,2-Bis({[(16-methylheptadecanoyl)oxy]methyl})butyl 16-methylheptadecanoic acid	Generator
Trimethylolpropane triisostearic acid	Generator

Chemical Formula

C₆₀H₁₁₆O₆

Average Molecular Mass

933.582 g/mol

Monoisotopic Mass

932.877 g/mol

CAS Registry Number

68541-50-4

IUPAC Name

2,2-bis({[(16-methylheptadecanoyl)oxy]methyl})butyl 16-methylheptadecanoate

Traditional Name

2,2-bis({[(16-methylheptadecanoyl)oxy]methyl})butyl 16-methylheptadecanoate

SMILES

CCC(COC(=O)CCCCCCCCCCCCCCC(C)C)(COC(=O)CCCCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCC(C)C

InChI Identifier

InChI=1S/C60H116O6/c1-8-60(51-64-57(61)48-42-36-30-24-18-12-9-15-21-27-33-39-45-54(2)3,52-65-58(62)49-43-37-31-25-19-13-10-16-22-28-34-40-46-55(4)5)53-66-59(63)50-44-38-32-26-20-14-11-17-23-29-35-41-47-56(6)7/h54-56H,8-53H2,1-7H3

InChI Key

RKJGFHYCZPZJPE-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic 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	1.0e-05 g/L	ALOGPS
logP	10.12	ALOGPS
logP	21.94	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-6.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	55	ChemAxon
Refractivity	282.78 m³·mol⁻¹	ChemAxon
Polarizability	128.05 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	splash10-00ls-0060005019-27d7f1954424599fa48f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-1092005101-b70c231ea46df2561878	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05y0-2294002130-97d775c56625e4c92cdb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00lr-0060002009-ca6444d00b04f3c17084	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0159-0090001002-4d93e8c1bcd1afe35499	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014l-2090001001-d56f4aa6abacf611a773	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
10403.0	Log mg/kg	[5900:19000]	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
552	Processing Meats	Food, food processing & cookware	Not Available
616	Face Mask Cosmetics	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	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	5.99439
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	6.38364
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	9.03051
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	4.51525
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	6.07224
Click to view 3D structure	Sphingosine-1-phosphate lyase 1	Q8CHN6	Rattus norvegicus	Predicted (SEA)	1.32344
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	3.73676
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q99677	Humans	Predicted (SEA)	4.7488
Click to view 3D structure	Putative P2Y purinoceptor 10	O00398	Humans	Predicted (SEA)	8.09632
Click to view 3D structure	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	2.72472
Click to view 3D structure	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	386.521
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	7.94062
Click to view 3D structure	Lysophosphatidic acid receptor 6	P43657	Humans	Predicted (SEA)	5.0602
Click to view 3D structure	Probable G-protein coupled receptor 34	Q9UPC5	Humans	Predicted (SEA)	13.6236
Click to view 3D structure	Probable G-protein coupled receptor 174	Q9BXC1	Humans	Predicted (SEA)	6.07224
Click to view 3D structure	DNA-directed DNA/RNA polymerase mu	Q9NP87	Humans	Predicted (SEA)	16.9711
Click to view 3D structure	DNA nucleotidylexotransferase	P06526	Bos taurus	Predicted (SEA)	16.9711
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	26.9358
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	361.765
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	484.534
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	314.355
Click to view 3D structure	Lysophosphatidic acid receptor 5	Q9H1C0	Humans	Predicted (SEA)	4.9045
Click to view 3D structure	Alkaline ceramidase 2	Q5QJU3	Humans	Predicted (SEA)	79.017
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	3.58106
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	405.127