2-(1-methylethoxy)ethyl acetate (CED0170974)

Record Information

Version

1.0

Creation Date

2016-06-03 13:17:04 UTC

Update Date

2026-08-23 21:25:50 UTC

Accession Number

CHEM045441

Identification

Common Name

2-(1-methylethoxy)ethyl acetate

Class

Small Molecule

Description

2-(1-methylethoxy)ethyl acetate (C7H14O3) is an organic compound with an average molecular weight of 146.19 g/mol. 2-(1-methylethoxy)ethyl acetate belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been found in or released from drinking water and water supply, as well as electrical and electronic equipment, specifically superconductive or hyperconductive conductors cables or transmission lines. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(1-Methylethoxy)ethyl acetic acid	Generator

Chemical Formula

C₇H₁₄O₃

Average Molecular Mass

146.186 g/mol

Monoisotopic Mass

146.094 g/mol

CAS Registry Number

19234-20-9

IUPAC Name

2-(propan-2-yloxy)ethyl acetate

Traditional Name

2-isopropoxyethyl acetate

SMILES

CC(C)OCCOC(C)=O

InChI Identifier

InChI=1S/C7H14O3/c1-6(2)9-4-5-10-7(3)8/h6H,4-5H2,1-3H3

InChI Key

HCDJVEYJSSTYSW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Carboxylic acid esters

Alternative Parents

Substituents

Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Dialkyl ether
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	9.09 g/L	ALOGPS
logP	1.19	ALOGPS
logP	0.65	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Basic)	-4.2	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	5	ChemAxon
Refractivity	37.62 m³·mol⁻¹	ChemAxon
Polarizability	16.36 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0002-7900000000-6da4791269b5406d19fa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06rb-9500000000-3f7a0622cd5356e866d5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-9000000000-24410ce5cebe14119219	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4j-9500000000-210ab87c96f238590363	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9300000000-9e8aa0b8a06beb66b159	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-77bf53a126c2b2db7fc0	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
6089.0	Log mg/kg	[3400:11000]	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
536	Superconductive Or Hyperconductive Conductors Cables Or Transmission Lines	Electrical & Electronic Equipment	Not Available
685	Ceramics	Building & Construction	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	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	200.306
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	138.416
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	151.495
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	256.591
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	358.262
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	594.924
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	805.895
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	527.973
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	4.28171
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08485	Rattus norvegicus	Predicted (SEA)	316.535
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P08483	Rattus norvegicus	Predicted (SEA)	464.137
Click to view 3D structure	Peptidyl-glycine alpha-amidating monooxygenase	P19021	Humans	Predicted (SEA)	474.335
Click to view 3D structure	Putative inactive group IIC secretory phospholipase A2	Q5R387	Humans	Predicted (SEA)	66.4054
Click to view 3D structure	2-dehydro-3-deoxyphosphooctonate aldolase	Q9JZ55	Neisseria meningitidis serogroup B (strain MC58)	Predicted (SEA)	9.41976
Click to view 3D structure	Aminopeptidase N	P04825	Escherichia coli (strain K12)	Predicted (SEA)	13.2344
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	4600.34
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	4658.34
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	4513.15
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	3987.9
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	5343.18
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	P36544	Humans	Predicted (SEA)	2796.42
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	3321.44
Click to view 3D structure	High affinity choline transporter 1	Q9GZV3	Humans	Predicted (SEA)	2851.15
Click to view 3D structure	Acetylcholinesterase	P21836	Mus musculus	Predicted (SEA)	2362.26
Click to view 3D structure	Acetylcholine-binding protein	P58154	Lymnaea stagnalis	Predicted (SEA)	1017.26