ContaminantDB: 1,1-DIMETHOXYETHANE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:01:38 UTC

Update Date

2016-11-09 01:09:32 UTC

Accession Number

CHEM005387

Identification

Common Name

1,1-DIMETHOXYETHANE

Class

Small Molecule

Description

1,1-Dimethoxyethane is found in fig. 1,1-Dimethoxyethane is a flavouring ingredien

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Dimethyl acetal	MeSH
1,1'-Dimethoxyetiane	HMDB
1,1-Dimethoxy-ethane	HMDB
1,1-Dimethoxyethane, 9ci	HMDB
3-Methyl-2,4-dioxapentane	HMDB
Acetaldehyde dimethyl acetal	HMDB
Acetaldehyde methyl acetal	HMDB
Acetaldehyde, dimethyl acetal	HMDB
CH3CH(OCH3)2	HMDB
Dimethoxy-ethane	HMDB
Dimethoxyethane	HMDB
Dimethyl aldehyde	HMDB
Dimethylacetal	HMDB
Ethylidene dimethyl ether	HMDB
FEMA 3426	HMDB
Methyl formyl	HMDB

Chemical Formula

C₄H₁₀O₂

Average Molecular Mass

90.121 g/mol

Monoisotopic Mass

90.068 g/mol

CAS Registry Number

534-15-6

IUPAC Name

1,1-dimethoxyethane

Traditional Name

1,1-dimethoxyethane

SMILES

COC(C)OC

InChI Identifier

InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3

InChI Key

SPEUIVXLLWOEMJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Acetals

Alternative Parents

Hydrocarbon derivatives

Substituents

Acetal
Hydrocarbon derivative
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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	167 g/L	ALOGPS
logP	0.26	ALOGPS
logP	0.42	ChemAxon
logS	0.27	ALOGPS
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	23.71 m³·mol⁻¹	ChemAxon
Polarizability	10.03 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	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	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-edf11ab8e0eda3949d7a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00pi-9000000000-f08d7649704a8ec91f92	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-057i-9000000000-019e56cda5254c65a162	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-9000000000-888c99470f47c81f0c57	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9000000000-edf11ab8e0eda3949d7a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-00pi-9000000000-f08d7649704a8ec91f92	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-057i-9000000000-019e56cda5254c65a162	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a6r-9000000000-888c99470f47c81f0c57	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a6u-9000000000-3b044e6cbb8147c68b4c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-9000000000-a0e8c80a141449ffcb9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-5bbd415d55679125daf0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bvj-9000000000-b5bd7e49d4c2dbc2434a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-3058aea0d237635b1cb3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-e1c94a4193cc865e5756	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-1f55d3a42e00b2209993	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-340480b68bb2f63278be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-ef10a134ffbf21cf722e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-ac4263738ba2495e24a2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-bee1fb38becf8cb2b650	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-f43dd22bdc416949b1e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-e7e060eccffcac225ca8	Spectrum