1,2-Benzenedicarboxylic acid, 2,2-dimethyl-1-(1-methylethyl)-3-(2-methyl-1-oxopropoxy)propyl phenylmethyl ester (CED0139406)

Record Information

Version

1.0

Creation Date

2016-05-19 03:24:19 UTC

Update Date

2026-08-22 07:37:23 UTC

SynCED ID

CED0139406

Secondary Accession Numbers

CHEM010559

Identification

Common Name

1,2-Benzenedicarboxylic acid, 2,2-dimethyl-1-(1-methylethyl)-3-(2-methyl-1-oxopropoxy)propyl phenylmethyl ester

Class

Small Molecule

Description

1,2-Benzenedicarboxylic acid, 2,2-dimethyl-1-(1-methylethyl)-3-(2-methyl-1-oxopropoxy)propyl phenylmethyl ester is an organic compound with the formula C27H34O6 and an average molecular weight of 454.56 g/mol. 1,2-Benzenedicarboxylic acid, 2,2-dimethyl-1-(1-methylethyl)-3-(2-methyl-1-oxopropoxy)propyl phenylmethyl ester belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. In industrial applications, this substance is used as a plasticizer. It has been detected in two recorded sources: drinking water and water supply, as well as indoor air, dust, and atmospheric transport. Recorded exposure routes for this compound include oral ingestion and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Benzyl 2-[({2,2,4-trimethyl-1-[(2-methylpropanoyl)oxy]pentan-3-yl}oxy)carbonyl]benzoic acid	Generator

Chemical Formula

C₂₇H₃₄O₆

Average Molecular Mass

454.563 g/mol

Monoisotopic Mass

454.236 g/mol

CAS Registry Number

16883-83-3

IUPAC Name

benzyl 2-[({2,2,4-trimethyl-1-[(2-methylpropanoyl)oxy]pentan-3-yl}oxy)carbonyl]benzoate

Traditional Name

benzyl 2-[({2,2,4-trimethyl-1-[(2-methylpropanoyl)oxy]pentan-3-yl}oxy)carbonyl]benzoate

SMILES

CC(C)C(OC(=O)C1=CC=CC=C1C(=O)OCC1=CC=CC=C1)C(C)(C)COC(=O)C(C)C

InChI Identifier

InChI=1S/C27H34O6/c1-18(2)23(27(5,6)17-32-24(28)19(3)4)33-26(30)22-15-11-10-14-21(22)25(29)31-16-20-12-8-7-9-13-20/h7-15,18-19,23H,16-17H2,1-6H3

InChI Key

HPZSSCRWFLKGOG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzyloxycarbonyl
Benzoate ester
Tricarboxylic acid or derivatives
Benzoyl
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.00036 g/L	ALOGPS
logP	5.61	ALOGPS
logP	7.03	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-6.5	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	13	ChemAxon
Refractivity	126.41 m³·mol⁻¹	ChemAxon
Polarizability	50.41 Å³	ChemAxon
Number of Rings	2	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	splash10-05mo-9246500000-974012d9c81ef5d8e2bd	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9121000000-e8b958f730dee6e50725	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9220000000-98975564bab750b0dc99	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-3022900000-a1c3fa44d041780f166c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fri-9043300000-00f0d65cf4fce6710efe	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00p0-9220000000-eeb243d7c4a289a831b8	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6108.0 Log mg/kg [3400:11000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000019	Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.	Air, dust & atmospheric transport	Not Available
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

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	Pantothenate kinase, putative	Q8ILP4	Plasmodium falciparum (isolate 3D7)	Predicted (SEA)	Prediction Confidence Score 0.349 Applicability Domain 0.349 Statistical Significance 1.40e-04 Supporting Reference Compounds 1 E-value 1.08989
Click to view 3D structure	Calpain-1 catalytic subunit	P00789	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.326 Applicability Domain 0.328 Statistical Significance 0.0027 Supporting Reference Compounds 2 E-value 21.4085
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.328 Statistical Significance 0.0189 Supporting Reference Compounds 173 E-value 146.824
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.317 Applicability Domain 0.328 Statistical Significance 0.0212 Supporting Reference Compounds 167 E-value 164.729
Click to view 3D structure	Calpain-1 catalytic subunit	P07384	Humans	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.328 Statistical Significance 0.0088 Supporting Reference Compounds 47 E-value 68.5073
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.328 Statistical Significance 0.0185 Supporting Reference Compounds 141 E-value 144.021
Click to view 3D structure	Calpain-2 catalytic subunit	P17655	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.328 Statistical Significance 0.0089 Supporting Reference Compounds 17 E-value 69.5194
Click to view 3D structure	p-hydroxybenzoate hydroxylase	P00438	Pseudomonas fluorescens	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.304 Statistical Significance 0.003 Supporting Reference Compounds 1 E-value 23.0434
Click to view 3D structure	Caspase-1	P29466	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.319 Statistical Significance 0.0108 Supporting Reference Compounds 46 E-value 84.0772
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.313 Statistical Significance 0.0226 Supporting Reference Compounds 129 E-value 176.095
Click to view 3D structure	Papain	P00784	Carica papaya	Predicted (SEA)	Prediction Confidence Score 0.299 Applicability Domain 0.313 Statistical Significance 0.0133 Supporting Reference Compounds 35 E-value 103.384
Click to view 3D structure	Proteasome subunit beta type-5	P28074	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.306 Statistical Significance 0.0172 Supporting Reference Compounds 72 E-value 134.134
Click to view 3D structure	Cruzipain	P25779	Trypanosoma cruzi	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.313 Statistical Significance 0.0114 Supporting Reference Compounds 65 E-value 88.826
Click to view 3D structure	Calpain-2 catalytic subunit	Q27971	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.294 Low confidence Statistical Significance 0.0113 Supporting Reference Compounds 1 E-value 87.8139
Click to view 3D structure	Caspase-3	P42574	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.319 Statistical Significance 0.0153 Supporting Reference Compounds 125 E-value 119.187
Click to view 3D structure	Caspase-8	Q14790	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.319 Statistical Significance 0.013 Supporting Reference Compounds 38 E-value 101.204
Click to view 3D structure	Caspase-7	P55210	Humans	Predicted (SEA)	Prediction Confidence Score 0.29 Applicability Domain 0.319 Statistical Significance 0.008 Supporting Reference Compounds 38 E-value 62.5129
Click to view 3D structure	Proteasome subunit beta type-2	P49721	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.306 Statistical Significance 0.0144 Supporting Reference Compounds 32 E-value 112.336
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.303 Statistical Significance 0.021 Supporting Reference Compounds 215 E-value 163.25
Click to view 3D structure	Caspase-6	P55212	Humans	Predicted (SEA)	Prediction Confidence Score 0.287 Applicability Domain 0.319 Statistical Significance 0.008 Supporting Reference Compounds 32 E-value 62.5908
Click to view 3D structure	Falcipain 2	Q9N6S8	Plasmodium falciparum	Predicted (SEA)	Prediction Confidence Score 0.284 Applicability Domain 0.328 Statistical Significance 0.0093 Supporting Reference Compounds 28 E-value 72.4776
Click to view 3D structure	Cathepsin B	P07688	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.303 Statistical Significance 0.0127 Supporting Reference Compounds 12 E-value 99.1021
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.306 Statistical Significance 0.044 Supporting Reference Compounds 425 E-value 342.303
Click to view 3D structure	Calpain small subunit 1	P04574	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.286 Low confidence Statistical Significance 0.0076 Supporting Reference Compounds 3 E-value 59.5547
Click to view 3D structure	Solute carrier family 12 member 5	Q63633	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.277 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.378