Showing Compound Ether (FDB004482)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:16 UTC

Update date

2025-11-18 22:56:24 UTC

Primary ID

FDB004482

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ether

Description

1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2e)-enyl ether, also known as ether or ethyl oxide, is a member of the class of compounds known as dialkyl ethers. Dialkyl ethers are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. 1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2e)-enyl ether is soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2e)-enyl ether can be found in tea, which makes 1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2e)-enyl ether a potential biomarker for the consumption of this food product. 1-hydroperoxy-8-carboxyoctyl 3,4-epoxynon-(2e)-enyl ether is a non-carcinogenic (not listed by IARC) potentially toxic compound. Inhalation may result in dizziness, giddiness, euphoria, drowsiness, salivation, and CNS depression. Diethyl ether is also a skin and eye irritant (T36) (T3DB).

CAS Number

60-29-7

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
1,1'-Oxybisethane	ChEBI
3-Oxapentane	ChEBI
Aether	ChEBI
Aether pro narcosi	ChEBI
Anesthetic ether	ChEBI
Diethyl oxide	ChEBI
Diethylaether	ChEBI
Ether	ChEBI
Ethoxyethane	ChEBI
Ethyl ether	ChEBI
Ethyl oxide	ChEBI
Pronarcol	ChEBI
R-610	ChEBI
Diethyl ether	Kegg
Ether, diethyl	HMDB
Ether, ethyl	HMDB
Ether [jan]	biospider
Ether, anhydrous	biospider
Ethers	manual

Predicted Properties

Property	Value	Source
Water Solubility	39 g/L	ALOGPS
logP	1.12	ALOGPS
logP	0.84	ChemAxon
logS	-0.28	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	22.51 m³·mol⁻¹	ChemAxon
Polarizability	9.33 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

Chemical Formula

C4H10O

IUPAC name

ethoxyethane

InChI Identifier

InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3

InChI Key

RTZKZFJDLAIYFH-UHFFFAOYSA-N

Isomeric SMILES

CCOCC

Average Molecular Weight

74.1216

Monoisotopic Molecular Weight

74.073164942

Classification

Description

Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Dialkyl ethers

Alternative Parents

Hydrocarbon derivatives

Substituents

Dialkyl ether
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

ether (CHEBI:35702 )
a small molecule (DIETHYLETHER )

Ontology

Physiological effect

Health effect:

Health condition:

Dizziness

Psychiatric disorders:

Depression

Inhalation

Enteral:

Ingestion

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0560-9000000000-190d02146f42b3306a37	2014-09-20	View Spectrum
GC-MS	Ether, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-ff3ce446c6b7cd58b202	Spectrum
GC-MS	Ether, non-derivatized, GC-MS Spectrum	splash10-003r-9000000000-539b7fc110138db40d75	Spectrum
GC-MS	Ether, non-derivatized, GC-MS Spectrum	splash10-001i-9000000000-ff3ce446c6b7cd58b202	Spectrum
GC-MS	Ether, non-derivatized, GC-MS Spectrum	splash10-003r-9000000000-539b7fc110138db40d75	Spectrum
Predicted GC-MS	Ether, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-004i-9000000000-10d91e40ecddd76245c4	Spectrum
Predicted GC-MS	Ether, 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	splash10-004i-9000000000-c5f86cff2dabe5301e60	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9000000000-bb91b9271db21e8dca93	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004j-9000000000-9a0648894838d71c9ed2	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-9000000000-285d2b728c775ce1c04d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-1f10875191ded34dd6de	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-4927709fe9ae0353e92e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-9000000000-d8e55135cb66b23d1ad9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-9000000000-c9d15b2dd1e8ebea8b07	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4j-9000000000-bca7098270d845cb82bd	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-cdbb8e496fb16f106ace	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-006t-9000000000-627bc9130f9c128d29c5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-2cd1209dd668634b9425	2021-09-24	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Spectrum