Neodecaneperoxoic acid, 1,1-dimethylethyl ester (CED0174463)

Record Information

Version

1.0

Creation Date

2016-05-19 03:38:10 UTC

Update Date

2026-04-17 19:55:50 UTC

Accession Number

CHEM011401

Identification

Common Name

Neodecaneperoxoic acid, 1,1-dimethylethyl ester

Class

Small Molecule

Description

Neodecaneperoxoic acid, 1,1-dimethylethyl ester belongs to the peroxycarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This compound has the chemical formula C14H28O3 and an average molecular weight of 244.38 g/mol. In industrial applications, it serves as a catalyst, a chemical reaction regulator, and a hardener. The substance has been identified in six recorded sources, including drinking water and water supply systems. It is also associated with food, food processing, and cookware, specifically in the processing of meats. Additionally, it is found in electrical and electronic equipment, such as antennas, coils, cores yokes or armatures, and emergency protective devices. The recorded route of exposure for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tert-butyl 7,7-dimethyloctaneperoxoic acid	Generator
t-Butyl peroxyneodecanoic acid	Generator

Chemical Formula

C₁₄H₂₈O₃

Average Molecular Mass

244.375 g/mol

Monoisotopic Mass

244.204 g/mol

CAS Registry Number

26748-41-4

IUPAC Name

tert-butyl 7,7-dimethyloctaneperoxoate

Traditional Name

tert-butyl 7,7-dimethyloctaneperoxoate

SMILES

CC(C)(C)CCCCCC(=O)OOC(C)(C)C

InChI Identifier

InChI=1S/C14H28O3/c1-13(2,3)11-9-7-8-10-12(15)16-17-14(4,5)6/h7-11H2,1-6H3

InChI Key

NMOALOSNPWTWRH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as peroxycarboxylic acids and derivatives. These are organic acids with the general formula OOC(R)=O (R = H, organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Peroxycarboxylic acids and derivatives

Direct Parent

Peroxycarboxylic acids and derivatives

Alternative Parents

Substituents

Peroxycarboxylic acid or derivatives
Carboxylic acid salt
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
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	0.0039 g/L	ALOGPS
logP	5.45	ALOGPS
logP	4.64	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	69.22 m³·mol⁻¹	ChemAxon
Polarizability	29.69 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056s-0890000000-c5e52eb8690c790c257e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0adr-4900000000-3a9327530553ebf8647f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0abc-9100000000-3216735c1754968d2d76	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-1390000000-994183c9b98863589b16	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ukl-4940000000-b30c9516cb5126137a7b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9400000000-d32931676fb8b45af4a0	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
3656.0	Log mg/kg	[2100:6500]	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
506	Antennas	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
584	Buoys	Marine, shipping & aquaculture	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
619	Manicure Pedicure	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	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	0.311397
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	7.08428
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	450.981
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	619.135
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	323.23
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
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	624.896
Click to view 3D structure	Lysophosphatidic acid receptor 1	Q92633	Humans	Predicted (SEA)	62.7465
Click to view 3D structure	Lysophosphatidic acid receptor 2	Q9HBW0	Humans	Predicted (SEA)	36.3556
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	82.8316
Click to view 3D structure	Esterase	A3QR02	Chilo suppressalis	Predicted (SEA)	8.48557
Click to view 3D structure	Acidic phospholipase A2 CM-I	P00602	Naja mossambica	Predicted (SEA)	89.838
Click to view 3D structure	DNA-directed DNA/RNA polymerase mu	Q9NP87	Humans	Predicted (SEA)	42.5057
Click to view 3D structure	DNA nucleotidylexotransferase	P06526	Bos taurus	Predicted (SEA)	42.5057
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)	21.0193
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	1194.99
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	1331.53
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	1796.22
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	17.049
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	16.1926
Click to view 3D structure	Fatty-acid amide hydrolase 1	P97612	Rattus norvegicus	Predicted (SEA)	1260.92
Click to view 3D structure	DNA polymerase iota	Q6R3M4	Mus musculus	Predicted (SEA)	52.5482
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	360.13