Sorbitan, trioctadecanoate (CED0068494)

Record Information

Version

1.0

Creation Date

2016-05-19 03:38:02 UTC

Update Date

2026-04-17 19:56:06 UTC

Accession Number

CHEM011391

Identification

Common Name

Sorbitan, trioctadecanoate

Class

Small Molecule

Description

Sorbitan, trioctadecanoate belongs to the tricarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 963.56 g/mol, Sorbitan, trioctadecanoate is a heavy molecule. It has the chemical formula C60H114O8. In industrial applications, this compound serves as an emulsifier and a dispersing agent. It is utilized in several types of plastics, specifically high-density polyethylene, low-density polyethylene, and polypropylene. The compound is found in or released from seven recorded sources. These include electrical and electronic equipment, such as antennas and amplifiers, as well as household cleaning and consumer products, including soap dispensers and pipe accessories. It has been identified in building and construction materials, specifically ceilings, and in drinking water and water supply. Additionally, it is associated with food, food processing, and cookware, specifically in the preparation of vinegar. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆₀H₁₁₄O₈

Average Molecular Mass

963.564 g/mol

Monoisotopic Mass

962.851 g/mol

CAS Registry Number

26658-19-5

IUPAC Name

(1R)-1-[(2R,3R,4S)-3,4-bis(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl octadecanoate

Traditional Name

(1R)-1-[(2R,3R,4S)-3,4-bis(octadecanoyloxy)oxolan-2-yl]-2-hydroxyethyl octadecanoate

SMILES

[H][C@](CO)(OC(=O)CCCCCCCCCCCCCCCCC)[C@@]1([H])OC[C@]([H])(OC(=O)CCCCCCCCCCCCCCCCC)[C@@]1([H])OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C60H114O8/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-56(62)66-54(52-61)59-60(68-58(64)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)55(53-65-59)67-57(63)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54-55,59-61H,4-53H2,1-3H3/t54-,55+,59-,60-/m1/s1

InChI Key

HWKVXMKNXIZHLF-LLPUSWRMSA-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
Tetrahydrofuran
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	1.8e-05 g/L	ALOGPS
logP	10.2	ALOGPS
logP	20.86	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	14.56	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	56	ChemAxon
Refractivity	283.27 m³·mol⁻¹	ChemAxon
Polarizability	127.65 Å³	ChemAxon
Number of Rings	1	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	splash10-01r2-0053209006-1d82aa8303ddcc20e810	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00os-0080809243-117a11ec809dcfcf9d31	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02bb-3093705461-f77e3b9dfae22318ea2f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01sj-0044009003-71f46b5117e820025d24	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01qa-0093404001-63df90a2bbbc776e2913	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-1091000000-ff670c778cc4c20939ca	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
9819.0	Log mg/kg	[5500:17000]	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
495	Ceilings	Building & Construction	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
564	Soap Dispensers	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
597	Chemosterilants	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
658	Touch Fasteners	Textiles, leather & furnishings	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	Protein kinase C alpha type	P17252	Humans	Predicted (SEA)	64.3813
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	1.40129
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	9.57545
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	12.1445
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	12.0666
Click to view 3D structure	Interleukin-6 receptor subunit beta	P40189	Humans	Predicted (SEA)	0.544945
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	10.821
Click to view 3D structure	Ceramide transfer protein	Q9Y5P4	Humans	Predicted (SEA)	15.0249
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	22.9655
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	121.211
Click to view 3D structure	Carnitine palmitoyltransferase 1A	Q9MYX2	Sus scrofa	Predicted (SEA)	2.64687
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)	6.15009
Click to view 3D structure	Platelet glycoprotein 4	P16671	Humans	Predicted (SEA)	5.68299
Click to view 3D structure	Cannabinoid receptor 1	P21554	Humans	Predicted (SEA)	254.567
Click to view 3D structure	Cannabinoid receptor 1	P20272	Rattus norvegicus	Predicted (SEA)	73.5675
Click to view 3D structure	Cannabinoid receptor 2	P34972	Humans	Predicted (SEA)	227.631
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	192.443
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	264.843
Click to view 3D structure	DNA-directed DNA/RNA polymerase mu	Q9NP87	Humans	Predicted (SEA)	12.0666
Click to view 3D structure	DNA nucleotidylexotransferase	P06526	Bos taurus	Predicted (SEA)	12.0666
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	205.755
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	10.3539
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	219.691
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	346.974
Click to view 3D structure	Protein kinase C epsilon type	Q02156	Humans	Predicted (SEA)	437.279