Showing Compound 1,1-Dimethoxyethane (FDB001369)

Record Information

Version

1.0

Creation date

2010-04-08 22:04:56 UTC

Update date

2019-11-26 02:56:24 UTC

Primary ID

FDB001369

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,1-Dimethoxyethane

Description

1,1-Dimethoxyethane, also known as dimethyl acetal, 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. 1,1-Dimethoxyethane is a sweet, alcohol, and ether tasting compound. 1,1-Dimethoxyethane has been detected, but not quantified in, a few different foods, such as blackberries (Rubus), evergreen blackberries (Rubus laciniatus), and figs (Ficus carica). This could make 1,1-dimethoxyethane a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 1,1-Dimethoxyethane.

CAS Number

534-15-6

Structure

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

Synonyms

Synonym	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
1,1-Dimethoxyethane [UN2377] [Flammable liquid]	biospider
1,1-Dimethoxyethane, 9CI	db_source
Ethane, 1,1-dimethoxy-	biospider
Ethane, dimethoxy-	biospider

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C4H10O2

IUPAC name

1,1-dimethoxyethane

InChI Identifier

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

InChI Key

SPEUIVXLLWOEMJ-UHFFFAOYSA-N

Isomeric SMILES

COC(C)OC

Average Molecular Weight

90.121

Monoisotopic Molecular Weight

90.068079564

Classification

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

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 53.31%; H 11.18%; O 35.51%	DFC
Melting Point	Mp -113.2°	DFC
Boiling Point	Bp 64.5°	DFC
Experimental Water Solubility	1000 mg/mL at 25 oC	MERCK INDEX (1989)
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	n20D 1.3668	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	1,1-Dimethoxyethane, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-edf11ab8e0eda3949d7a	Spectrum
GC-MS	1,1-Dimethoxyethane, non-derivatized, GC-MS Spectrum	splash10-00pi-9000000000-f08d7649704a8ec91f92	Spectrum
GC-MS	1,1-Dimethoxyethane, non-derivatized, GC-MS Spectrum	splash10-057i-9000000000-019e56cda5254c65a162	Spectrum
GC-MS	1,1-Dimethoxyethane, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-888c99470f47c81f0c57	Spectrum
GC-MS	1,1-Dimethoxyethane, non-derivatized, GC-MS Spectrum	splash10-0a4i-9000000000-edf11ab8e0eda3949d7a	Spectrum
GC-MS	1,1-Dimethoxyethane, non-derivatized, GC-MS Spectrum	splash10-00pi-9000000000-f08d7649704a8ec91f92	Spectrum
GC-MS	1,1-Dimethoxyethane, non-derivatized, GC-MS Spectrum	splash10-057i-9000000000-019e56cda5254c65a162	Spectrum
GC-MS	1,1-Dimethoxyethane, non-derivatized, GC-MS Spectrum	splash10-0a6r-9000000000-888c99470f47c81f0c57	Spectrum
Predicted GC-MS	1,1-Dimethoxyethane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6u-9000000000-3b044e6cbb8147c68b4c	Spectrum
Predicted GC-MS	1,1-Dimethoxyethane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	1,1-Dimethoxyethane, 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	splash10-0006-9000000000-a0e8c80a141449ffcb9f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-5bbd415d55679125daf0	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bvj-9000000000-b5bd7e49d4c2dbc2434a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-3058aea0d237635b1cb3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-e1c94a4193cc865e5756	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-1f55d3a42e00b2209993	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-340480b68bb2f63278be	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-ef10a134ffbf21cf722e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-ac4263738ba2495e24a2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-9000000000-bee1fb38becf8cb2b650	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000000-f43dd22bdc416949b1e9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-e7e060eccffcac225ca8	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13854808

ChEMBL ID

CHEMBL3183607

KEGG Compound ID

Not Available

Pubchem Compound ID

10795

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB30061

CRC / DFC (Dictionary of Food Compounds) ID

DFR74-T:BZT10-V

EAFUS ID

953

Dr. Duke ID

DIMETHYL-ACETAL

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

rw1018131

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
sharp	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
sweet	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
alcohol	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
ether	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
new mown hay	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.