1,3-Dioxolan-2-one, 4-ethyl- (CED0154274)

Record Information

Version

1.0

Creation Date

2016-05-19 03:54:32 UTC

Update Date

2026-08-23 02:02:56 UTC

Accession Number

CHEM012382

Identification

Common Name

1,3-Dioxolan-2-one, 4-ethyl-

Class

Small Molecule

Description

1,3-Dioxolan-2-one, 4-ethyl- is an organic compound with the formula C5H8O3 and an average molecular weight of 116.12 g/mol. 1,3-Dioxolan-2-one, 4-ethyl- belongs to the carbonic acid diesters, a subclass of organic carbonic acids and derivatives within the organic compounds. In industrial applications, this substance is utilized as a solvent, as well as a softener and conditioner. It has been identified in six recorded sources. Within the category of electrical and electronic equipment, it is found in antennas, relays, television systems, and gas filled discharge tubes with solid cathode. Additionally, it is released from pipe accessories used in household cleaning and consumer products, and from ceilings used in building and construction.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Butylene carbonate	MeSH

Chemical Formula

C₅H₈O₃

Average Molecular Mass

116.116 g/mol

Monoisotopic Mass

116.047 g/mol

CAS Registry Number

4437-85-8

IUPAC Name

4-ethyl-1,3-dioxolan-2-one

Traditional Name

1,2-butylene carbonate

SMILES

CCC1COC(=O)O1

InChI Identifier

InChI=1S/C5H8O3/c1-2-4-3-7-5(6)8-4/h4H,2-3H2,1H3

InChI Key

ZZXUZKXVROWEIF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbonic acid diesters. Carbonic acid diesters are compounds comprising the carbonic acid diester functional group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Carbonic acid diesters

Direct Parent

Carbonic acid diesters

Alternative Parents

Substituents

Carbonic acid diester
Meta-dioxolane
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	104 g/L	ALOGPS
logP	0.38	ALOGPS
logP	1.31	ChemAxon
logS	-0.05	ALOGPS
pKa (Strongest Basic)	-5.6	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	1	ChemAxon
Refractivity	26.01 m³·mol⁻¹	ChemAxon
Polarizability	11.08 Å³	ChemAxon
Number of Rings	1	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	splash10-014i-5900000000-54ad5fdf47f2e9e828e7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06di-9300000000-1cc880d441cdbf14cd13	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9000000000-c3d7017cfb8783af5cf1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-5900000000-c5a251a006471280e790	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-6900000000-c1e6771741b8c7fa91c1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001j-9000000000-ea1bec00c075d163fd87	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
8859.0	Log mg/kg	[5000:16000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
495	Ceilings	Building & Construction	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
589	Life Buoys	Marine, shipping & aquaculture	Not Available
602	Molluscicides	Agriculture & land management	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	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	Potassium channel subfamily K member 2	Q920B6	Rattus norvegicus	Predicted (SEA)	21.8756
Click to view 3D structure	Synaptic vesicle glycoprotein 2A	Q02563	Rattus norvegicus	Predicted (SEA)	5.60514
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	5550.73
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	4726.3
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	3983.08
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	4351.54
Click to view 3D structure	Transcriptional activator protein LasR	P25084	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)	Predicted (SEA)	66.7168
Click to view 3D structure	Alpha-1A adrenergic receptor	P35348	Humans	Predicted (SEA)	4642.46
Click to view 3D structure	Alpha-1D adrenergic receptor	P25100	Humans	Predicted (SEA)	3655.49
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	4168.59
Click to view 3D structure	Interleukin-6 receptor subunit beta	P40189	Humans	Predicted (SEA)	22.2649
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	5016.29
Click to view 3D structure	Acetyl-CoA carboxylase	Q3V4E6	Zea mays	Predicted (SEA)	56.1293
Click to view 3D structure	Serine/threonine-protein phosphatase 2A 65 kDa regulatory subunit A alpha isoform	Q76MZ3	Mus musculus	Predicted (SEA)	1.32344
Click to view 3D structure	NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11	Q8HXG6	Bos taurus	Predicted (SEA)	25.6124
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	5199.0
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	6149.93
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	6315.13
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	5985.67
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	5088.85
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	54.0274
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	6948.2
Click to view 3D structure	Transcriptional activator protein TraR	P33905	Agrobacterium tumefaciens	Predicted (SEA)	144.332
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	5777.19
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	6598.58