Showing Compound Oxirane (FDB003358)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:46 UTC

Update date

2020-09-17 15:35:07 UTC

Primary ID

FDB003358

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Oxirane

Description

Ethylene Oxide, also known as 1,2-epoxyethane or aethylenoxid, belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three atom rings (one oxygen and two carbon atoms). Ethylene oxide is a colorless and flammable gas with a faintly sweet odor. It is industrially produced by oxidation of ethylene in the presence of a silver catalyst. Ethylene oxide is formally rated as a carcinogen (by IARC 1) and is also a potentially toxic compound. Ethylene oxide is used for making a wide range of products. It is also used for the sterilization surgical equipment or supplies that require sterile conditions but are heat sensitive or unable to be placed inside an autoclave. Ehtylene oxide is also considered a plant growth regulator and signalling molecule, being directly linked to the maturation and senescence of some plant organs and fruits.

CAS Number

75-21-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
1,2-Epoxyaethan	ChEBI
1,2-Epoxyethane	ChEBI
Aethylenoxid	ChEBI
Amprolene	ChEBI
Anprolene	ChEBI
Anproline	ChEBI
D.E.R. 732 epoxy resin	biospider
D.E.R. 736 epoxy resin	biospider
Dihydrooxirene	ChEBI
Dimethylene oxide	ChEBI

Showing 1 to 10 of 36 entries

Predicted Properties

Property	Value	Source
Water Solubility	294 g/L	ALOGPS
logP	-0.47	ALOGPS
logP	-0.047	ChemAxon
logS	0.82	ALOGPS
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.53 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	11.04 m³·mol⁻¹	ChemAxon
Polarizability	4.42 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

Chemical Formula

C2H4O

IUPAC name

oxirane

InChI Identifier

InChI=1S/C2H4O/c1-2-3-1/h1-2H2

InChI Key

IAYPIBMASNFSPL-UHFFFAOYSA-N

Isomeric SMILES

C1CO1

Average Molecular Weight

44.0526

Monoisotopic Molecular Weight

44.02621475

Classification

Description

Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Epoxides

Sub Class

Not Available

Direct Parent

Epoxides

Alternative Parents

Substituents

Oxacycle
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

oxacycle (CHEBI:27561 )
saturated organic heteromonocyclic parent (CHEBI:27561 )

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp 10.8°	DFC
Charge	Not Available
Density	d1010 0.88	DFC
Experimental logP	-0.30	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Experimental Water Solubility	1000 mg/mL at 25 oC	SCHULTZE,HC (1965)
Isoelectric point	Not Available
Mass Composition	C 54.53%; H 9.15%; O 36.32%	DFC
Melting Point	Mp -111.7°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-00ou-9000000000-cd007c0e626a6cf3a55a	2014-09-20	View Spectrum
Predicted GC-MS	Oxirane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Oxirane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-7850335287c5b168b8bd	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-9000000000-33b13e6bd63460f9b653	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000000000-2867bc220ce9bf1b323f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-9000000000-e8991e4190d018f8bd8d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-4df8eec690273990ee52	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-a5c1cb4e821e6122d292	2016-08-03	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 300 MHz, neat, experimental)		Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C06548

Pubchem Compound ID

6354

Pubchem Substance ID

Not Available

ChEBI ID

27561

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31305

CRC / DFC (Dictionary of Food Compounds) ID

CWG30-E:CWG30-E

EAFUS ID

1184

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Oxirane

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

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Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Oxirane (FDB003358)

Structure for FDB003358 (Oxirane)