1,4-Dioxane - CAS 123-91-1

Name: 1,4-Dioxane
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB055905
Product Name:	1,4-Dioxane
CAS:	123-91-1
Synonyms:	p-Dioxane; 1,4-Diethylene Dioxide; 1,4-Dioxacyclohexane; 1,4-Dioxan; Tetrahydro-1,4-dioxin; Diethylene Dioxide; Diethylene Ether; Diethylene Oxide; Dioxan; Dioxane; Dioxyethylene Ether; NE 220; NSC 8728; p-Dioxan

Technical Data

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Computed Properties

IUPAC Name:	1,4-dioxane
Description:	1,4-Dioxane is commonly used as a solvent for ethyl cellulose, resins, cellulose acetate, and benzyl cellulose. It is also a contaminant found in groundwaters and industrial effluents. 1,4-Dioxane is carcinogenic and known to cause liver damage and kidney failure.Environmental contaminants; food contaminants.
Molecular Weight:	88.11
Molecular Formula:	C4H8O2
Canonical SMILES:	C1COCCO1
InChI:	InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
InChI Key:	RYHBNJHYFVUHQT-UHFFFAOYSA-N
Boiling Point:	214 °F at 760 mmHg
Melting Point:	53.2 °F
Flash Point:	54 °F
Density:	1.036 at 68 °F
Solubility:	Methanol (Sparingly), Water (Soluble)
Appearance:	Colourless Liquid
Storage:	20°C
References:	Adamson, D. T., et al. Environ. Sci. Technol. 49 6510 (2015); Stefan, M. I. and Bolton, J. R. Environ. Sci. Technol. 32, 1588 (1998).
Refractive Index:	1.4224 20 °C
Stability:	Stable under recommended storage conditions

GHS Hazard Statement:	H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P203, P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P318, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
33693819	20210928	Identification of Dose-Dependent DNA Damage and Repair Responses From Subchronic Exposure to 1,4-Dioxane in Mice Using a Systems Analysis Approach	Toxicological sciences : an official journal of the Society of Toxicology
30155721	20181001	In vivo positive mutagenicity of 1,4-dioxane and quantitative analysis of its mutagenicity and carcinogenicity in rats	Archives of toxicology
29553459	20180312	Air Toxics in Relation to Autism Diagnosis, Phenotype, and Severity in a U.S. Family-Based Study	Environmental health perspectives
22698949	20130101	Study of intermolecular interactions in binary mixtures of 2'-chloro-4-methoxy-3-nitro benzil in various solvents and at different concentrations by the measurement of acoustic properties	Ultrasonics sonochemistry
22987591	20121201	Solvent-dependent conformation of a regioselective amylose carbamate: amylose-2-acetyl-3,6-bis(phenylcarbamate)	Biopolymers
23062789	20121201	Development of surrogate correlation models to predict trace organic contaminant oxidation and microbial inactivation during ozonation	Water research
23007610	20121121	Thermodynamics of the interaction of ruthenium(III) polyaminecarboxylate complexes with bio-relevant ligands. Deactivation of the complexes as NO scavengers by thiol ligands	Dalton transactions (Cambridge, England : 2003)
22498277	20121101	Ultrasonic studies of intermolecular interactions in binary mixtures of 4-methoxy benzoin with various solvents: Excess molar functions of ultrasonic parameters at different concentrations and in different solvents	Ultrasonics sonochemistry
23025400	20121019	Probing hyperconjugation experimentally with the conformational deuterium isotope effect	The Journal of organic chemistry
22867936	20121009	The analgesic and anti-inflammatory effect of new oleanolic acid acyloxyimino derivative	European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences

Complexity:	26.5
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	88.052429494
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	88.052429494
Rotatable Bond Count:	0
Topological Polar Surface Area:	18.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.3

1,4-Dioxane - CAS 123-91-1

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

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