1,1-Ethanediol diacetate (CED0038902)

Record Information

Version

1.0

Creation Date

2016-05-22 04:05:05 UTC

Update Date

2026-08-23 04:39:40 UTC

Accession Number

CHEM017237

Identification

Common Name

1,1-Ethanediol diacetate

Class

Small Molecule

Description

1,1-Ethanediol diacetate is an organic compound with the formula C6H10O4 and an average molecular weight of 146.14 g/mol. 1,1-Ethanediol diacetate belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been identified as being found in or released from one recorded source: Electrical & Electronic Equipment (Adjustable Resistors).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethylidene diacetic acid	Generator
1-(Acetyloxy)ethyl acetic acid	HMDB
Delrin homopolymer	HMDB
Delrin	HMDB
Polyoxymethylenes	HMDB

Chemical Formula

C₆H₁₀O₄

Average Molecular Mass

146.142 g/mol

Monoisotopic Mass

146.058 g/mol

CAS Registry Number

542-10-9

IUPAC Name

1-(acetyloxy)ethyl acetate

Traditional Name

1,1-ethanediol, diacetate

SMILES

CC(OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C6H10O4/c1-4(7)9-6(3)10-5(2)8/h6H,1-3H3

InChI Key

ACKALUBLCWJVNB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylals. These are diesters of geminal diols.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Carboxylic acid derivatives

Direct Parent

Acylals

Alternative Parents

Substituents

Acylal
Dicarboxylic acid or derivatives
Acetal
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	56.5 g/L	ALOGPS
logP	0.49	ALOGPS
logP	0.013	ChemAxon
logS	-0.41	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	32.51 m³·mol⁻¹	ChemAxon
Polarizability	13.96 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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 GC-MS	Predicted GC-MS Spectrum	splash10-0006-9000000000-e8159fd80906268ec588	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-08fs-9600000000-2495857c702ba288c442	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dr-9200000000-4cc75d23bbea5c52bd90	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-9000000000-f7eeec9d4b13b72e7c08	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000g-9600000000-76732f89f9c698517f3f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pbd-9600000000-9d3593d3de134f59a76e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9000000000-b6df16245896ebf6f31e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-34913c4b4b1d0d22092d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0007-9000000000-d6e7c965faac98dfb68a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0007-9000000000-e1f55bdbb56ed092d51f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-ac93f123ec28cefae916	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9000000000-c01bbbf5bed889264ddb	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	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
2254.0	Log mg/kg	[1300:4000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
504	Adjustable Resistors	Electrical & Electronic Equipment	Not Available
661	Umbrellas	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	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	637.507
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	494.81
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	217.044
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	189.874
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08485	Rattus norvegicus	Predicted (SEA)	64.4592
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P08483	Rattus norvegicus	Predicted (SEA)	173.993
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	1936.66
Click to view 3D structure	Arabinose 5-phosphate isomerase KdsD	Q5NGP7	Francisella tularensis subsp. tularensis (strain SCHU S4 / Schu 4)	Predicted (SEA)	1.24559
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	3348.84
Click to view 3D structure	Complement factor D	P32038	Rattus norvegicus	Predicted (SEA)	77.5378
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	B7UJP3	Escherichia coli O127:H6 (strain E2348/69 / EPEC)	Predicted (SEA)	6.61718
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	3769.69
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	4112.31
Click to view 3D structure	6-phosphogluconate dehydrogenase, decarboxylating	P00349	Ovis aries	Predicted (SEA)	2.64687
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	4162.29
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	4437.33
Click to view 3D structure	Prostaglandin G/H synthase 1	P23219	Humans	Predicted (SEA)	3167.37
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	4017.33
Click to view 3D structure	Aminopeptidase N	P04825	Escherichia coli (strain K12)	Predicted (SEA)	13.3122
Click to view 3D structure	Prostaglandin G/H synthase 1	P05979	Ovis aries	Predicted (SEA)	2983.18
Click to view 3D structure	Prostaglandin G/H synthase 2	P79208	Ovis aries	Predicted (SEA)	1393.97
Click to view 3D structure	Short transient receptor potential channel 4	Q9QUQ5	Mus musculus	Predicted (SEA)	4811.16
Click to view 3D structure	Prolyl oligopeptidase family protein	A6H249	Flavobacterium psychrophilum (strain JIP02/86 / ATCC 49511)	Predicted (SEA)	32.9302
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	5933.43
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	5331.19