α,α-Dimethyl-ethyl ester benzeneacetic acid (CED0114145)

Record Information

Version

1.0

Creation Date

2016-06-03 13:27:59 UTC

Update Date

2026-08-18 18:56:36 UTC

SynCED ID

CED0114145

Secondary Accession Numbers

CHEM045577

Identification

Common Name

α,α-Dimethyl-ethyl ester benzeneacetic acid

Class

Small Molecule

Description

α,α-Dimethyl-ethyl ester benzeneacetic acid (C12H16O2) is an organic compound with an average molecular weight of 192.26 g/mol. α,α-Dimethyl-ethyl ester benzeneacetic acid belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. This substance has been found in or released from drinking water and water supply, specifically drinking water. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl 2-methyl-2-phenylpropanoic acid	Generator

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Mass

192.258 g/mol

Monoisotopic Mass

192.115 g/mol

CAS Registry Number

2901-13-5

IUPAC Name

ethyl 2-methyl-2-phenylpropanoate

Traditional Name

ethyl 2-methyl-2-phenylpropanoate

SMILES

CCOC(=O)C(C)(C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C12H16O2/c1-4-14-11(13)12(2,3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3

InChI Key

OFYSAFPKXXTYLU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
Carboxylic acid ester
Monocarboxylic acid or derivatives
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	0.071 g/L	ALOGPS
logP	3.54	ALOGPS
logP	3.21	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	55.96 m³·mol⁻¹	ChemAxon
Polarizability	21.58 Å³	ChemAxon
Number of Rings	1	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	splash10-0006-0900000000-7e443fe39441bcd60d83	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00ke-1900000000-4f3feca6f1237886f68f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-2900000000-be7b2167c098f68aa7f6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-26d296c82eecda85ab8f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-1900000000-9915eed600cc9a3f6902	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00or-9700000000-ac70a63601236ceeb5b6	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2833.0 Log mg/kg [1600:5000]	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
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
CEDs000555	Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.	Household cleaning & consumer products	PubChem
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	PubChem
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	PubChem
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	PubChem
CEDs000614	Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	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	Pancreatic alpha-amylase	P00689	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.42 Applicability Domain 0.475 Statistical Significance 5.00e-05 Supporting Reference Compounds 2 E-value 0.389246
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.404 Applicability Domain 0.475 Statistical Significance 0.0024 Supporting Reference Compounds 373 E-value 18.9952
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.395 Applicability Domain 0.475 Statistical Significance 0.0036 Supporting Reference Compounds 385 E-value 28.3371
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.395 Applicability Domain 0.475 Statistical Significance 0.0026 Supporting Reference Compounds 310 E-value 20.4743
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.395 Applicability Domain 0.475 Statistical Significance 0.0022 Supporting Reference Compounds 297 E-value 17.2047
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.39 Applicability Domain 0.475 Statistical Significance 0.0013 Supporting Reference Compounds 98 E-value 10.3539
Click to view 3D structure	Muscarinic acetylcholine receptor M1	Q8WMX0	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.389 Applicability Domain 0.475 Statistical Significance 2.20e-04 Supporting Reference Compounds 18 E-value 1.71268
Click to view 3D structure	Pyruvate carboxylase	A0A0H3JRU9	Staphylococcus aureus (strain Mu50 / ATCC 700699)	Predicted (SEA)	Prediction Confidence Score 0.356 Applicability Domain 0.356 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.364 Statistical Significance 0.0425 Supporting Reference Compounds 527 E-value 330.626
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.326 Applicability Domain 0.364 Statistical Significance 0.0982 Supporting Reference Compounds 1498 E-value 764.168
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.319 Applicability Domain 0.409 Statistical Significance 0.0439 Supporting Reference Compounds 562 E-value 342.069
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.375 Statistical Significance 0.0118 Supporting Reference Compounds 266 E-value 91.5507
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.315 Statistical Significance 0.0074 Supporting Reference Compounds 296 E-value 57.297
Click to view 3D structure	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 4	Q9Y237	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.31 Statistical Significance 2.20e-04 Supporting Reference Compounds 1 E-value 1.71268
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.349 Statistical Significance 0.0578 Supporting Reference Compounds 861 E-value 449.969
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.315 Statistical Significance 0.0052 Supporting Reference Compounds 226 E-value 40.3259
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.315 Statistical Significance 0.0052 Supporting Reference Compounds 227 E-value 40.3259
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.37 Statistical Significance 3.50e-04 Supporting Reference Compounds 20 E-value 2.72472
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.364 Statistical Significance 0.0274 Supporting Reference Compounds 297 E-value 213.151
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.306 Applicability Domain 0.32 Statistical Significance 0.0178 Supporting Reference Compounds 425 E-value 138.572
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.34 Statistical Significance 0.0055 Supporting Reference Compounds 109 E-value 43.1285
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.341 Statistical Significance 0.15 Supporting Reference Compounds 1538 E-value 1167.66
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.37 Statistical Significance 0.0372 Supporting Reference Compounds 406 E-value 289.443
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.361 Statistical Significance 0.0326 Supporting Reference Compounds 332 E-value 253.633
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.313 Statistical Significance 0.0087 Supporting Reference Compounds 166 E-value 67.7288