Pentaerythrityl tetraoctanoate (CED0182614)

Record Information

Version

1.0

Creation Date

2016-05-25 02:59:13 UTC

Update Date

2026-04-02 22:58:28 UTC

Accession Number

CHEM021146

Identification

Common Name

Pentaerythrityl tetraoctanoate

Class

Small Molecule

Description

Pentaerythrityl tetraoctanoate is an organic compound with the chemical formula C37H68O8. Pentaerythrityl tetraoctanoate belongs to the tetracarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 640.94 g/mol, Pentaerythrityl tetraoctanoate is a heavy molecule. This substance is found in or released from ten recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, electric switches, emergency protective devices, power cables, and radio transmission systems, among two other sources. In the context of household cleaning and consumer products, the compound is found in bleaching agents and cigar cigarettes. Additionally, it is recorded in building and construction materials, specifically in floors.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Pentaerythritol tetra(2-ethylhexanoic acid)	Generator
3-[(2-Ethylhexanoyl)oxy]-2,2-bis({[(2-ethylhexanoyl)oxy]methyl})propyl 2-ethylhexanoic acid	Generator

Chemical Formula

C₃₇H₆₈O₈

Average Molecular Mass

640.943 g/mol

Monoisotopic Mass

640.491 g/mol

CAS Registry Number

115-83-3

IUPAC Name

3-[(2-ethylhexanoyl)oxy]-2,2-bis({[(2-ethylhexanoyl)oxy]methyl})propyl 2-ethylhexanoate

Traditional Name

3-[(2-ethylhexanoyl)oxy]-2,2-bis({[(2-ethylhexanoyl)oxy]methyl})propyl 2-ethylhexanoate

SMILES

CCCCC(CC)C(=O)OCC(COC(=O)C(CC)CCCC)(COC(=O)C(CC)CCCC)COC(=O)C(CC)CCCC

InChI Identifier

InChI=1S/C37H68O8/c1-9-17-21-29(13-5)33(38)42-25-37(26-43-34(39)30(14-6)22-18-10-2,27-44-35(40)31(15-7)23-19-11-3)28-45-36(41)32(16-8)24-20-12-4/h29-32H,9-28H2,1-8H3

InChI Key

DRRMRHKHTQRWMB-UHFFFAOYSA-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	7.0e-05 g/L	ALOGPS
logP	7.23	ALOGPS
logP	11.11	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Basic)	-6.5	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	32	ChemAxon
Refractivity	178.76 m³·mol⁻¹	ChemAxon
Polarizability	75.39 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	splash10-0007-1400519000-099764d208bb0897a8cc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-054k-9404612000-39ad6bad9f9b0cfc53ec	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4m-9202210000-1bce564622c75dd36f80	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-0200009000-9f88159f0953fa0ed961	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-003g-4900515000-154e7a8987e393646a9e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00l5-9500621000-3111fb14d7dc507f38c7	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
7778.0	Log mg/kg	[4400:14000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
233	Brushes	Personal care & cosmetics	Not Available
490		Personal care & cosmetics	Not Available
497	Floors	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
532	Selectors	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
555	Bleaching Agents	Household cleaning & consumer products	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
609	Aftershave	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
617	Lip Care Products	Personal care & cosmetics	Not Available
624	Merry Go Rounds	Recreation & sports surfaces	Not Available
630	Toys	Recreation & sports surfaces	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
652	Ropes	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	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	4.28171
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	8.17417
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	4.04816
Click to view 3D structure	Acylcarnitine hydrolase	Q91WG0	Mus musculus	Predicted (SEA)	2.25763
Click to view 3D structure	CG8425-PA [Drosophila melanogaster]	A1ZA98	Drosophila melanogaster	Predicted (SEA)	2.64687
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	3.19182
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	4.43741
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	30.9061
Click to view 3D structure	Sphingosine-1-phosphate lyase 1	Q8CHN6	Rattus norvegicus	Predicted (SEA)	1.63483
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	190.419
Click to view 3D structure	Peptide deformylase	Q9JN24	Escherichia coli	Predicted (SEA)	11.8331
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	307.738
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	490.839
Click to view 3D structure	Liver carboxylesterase B-1	Q63010	Rattus norvegicus	Predicted (SEA)	2.80257
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	364.646
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	871.678
Click to view 3D structure	Cathepsin G	P08311	Humans	Predicted (SEA)	202.486
Click to view 3D structure	Chymotrypsin-like elastase family member 2A	P08419	Sus scrofa	Predicted (SEA)	87.5025
Click to view 3D structure	Glutamate--cysteine ligase catalytic subunit	P48506	Humans	Predicted (SEA)	5.68299
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	450.981
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	17.1268
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	1101.41
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	48.3444
Click to view 3D structure	Autotaxin	Q13822	Humans	Predicted (SEA)	78.0049
Click to view 3D structure	Lysophosphatidic acid receptor 3	Q9UBY5	Humans	Predicted (SEA)	57.0635