Showing Compound 1,1-Diethoxyethane (FDB008296)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:01 UTC

Update date

2019-11-26 03:02:24 UTC

Primary ID

FDB008296

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,1-Diethoxyethane

Description

1,1-Diethoxyethane 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-Diethoxyethane is a sweet, cream, and earthy tasting compound. 1,1-Diethoxyethane has been detected, but not quantified in, several different foods, such as apples (Malus pumila), garden onions (Allium cepa), grape wine, and prickly pears (Opuntia). This could make 1,1-diethoxyethane 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-Diethoxyethane.

CAS Number

105-57-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1, 1-Diethoxyethane	HMDB
1,1-Diaethoxy-aethan	HMDB
1,1-Diethoxy-ethaan	HMDB
1,1-Diethoxy-ethane	HMDB
1,1-Diethoxyacetal	HMDB
1,1-Dietossietano	HMDB
Acetaal	HMDB
Acetal	HMDB
Acetal (acetaldehyde diethyl acetal)	HMDB
Acetal diethylique	HMDB
Acetal homopolymer resin	HMDB
Acetal resin	HMDB
Acetaldehyde diethyl acetal	HMDB
Acetaldehyde ethyl acetal	HMDB
Acetaldehyde, diethyl acetal	HMDB
Acetale	HMDB
Aceton NS	HMDB
Acetron GP	HMDB
AT-20GF	HMDB
cadco Acetal	HMDB
Capsicum annuum L	HMDB
CH3CH(OC2H5)2	HMDB
Delrin 100	HMDB
Delrin 100af, 500af	HMDB
Delrin 100ST	HMDB
Delrin 107	HMDB
Delrin 150Sa	HMDB
Delrin 500	HMDB
Delrin 500T	HMDB
Delrin 507	HMDB
Delrin 550Sa	HMDB
Delrin 570	HMDB
Delrin 900	HMDB
Delrin af blend	HMDB
Diaethylacetal	HMDB
Diethoxy-1,1-ethane	HMDB
Diethoxy-ethane	HMDB
Diethyl acetal	HMDB
Diethylacetal	HMDB
Electrafil J-80/cf/10/tf/10	HMDB
Ethane, 1,1-diethoxy-, homopolymer	HMDB
Ethylidene diethyl ether	HMDB
Ethylidenediethyl ether	HMDB
Ethylidine diethyl ether	HMDB
FEMA 2002	HMDB
Polyacetal	HMDB
Thermocomp KB-1008	HMDB
1,1- Diethoxyethane	MeSH
1, 1-Diaethoxy-aethan(GERMAN)	biospider
Acetal (van)	biospider
Acetal [UN1088] [Flammable liquid]	biospider
Cadco acetal	biospider
Capsicum annuum l	biospider
Delrin 100AF, 500AF	biospider
Delrin 150SA	biospider
Delrin 550SA	biospider
Diaethylacetal(german)	biospider
Electrafil J-80/CF/10/TF/10	biospider
Ethane, 1,1-diethoxy-	biospider
Ethane, diethoxy-	biospider

Predicted Properties

Property	Value	Source
Water Solubility	27.4 g/L	ALOGPS
logP	1.19	ALOGPS
logP	1.13	ChemAxon
logS	-0.64	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	4	ChemAxon
Refractivity	33.2 m³·mol⁻¹	ChemAxon
Polarizability	14.11 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

C6H14O2

IUPAC name

1,1-diethoxyethane

InChI Identifier

InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3

InChI Key

DHKHKXVYLBGOIT-UHFFFAOYSA-N

Isomeric SMILES

CCOC(C)OCC

Average Molecular Weight

118.1742

Monoisotopic Molecular Weight

118.099379692

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 - Experimental

Property	Value	Reference
Physical state	Liquid
Physical Description	Not Available
Mass Composition	C 60.98%; H 11.94%; O 27.08%	DFC
Melting Point	-100 oC
Boiling Point	Bp22 21°	DFC
Experimental Water Solubility	44 mg/mL at 25 oC	YALKOWSKY,SH & DANNENFELSER,RM (1992)
Experimental logP	0.84	HANSCH,C ET AL. (1995)
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 1.3805	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	1,1-Diethoxyethane, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-a15185ca3da2eb72c9dd	Spectrum
GC-MS	1,1-Diethoxyethane, non-derivatized, GC-MS Spectrum	splash10-006t-9000000000-3b353ea9f033af3d7ad3	Spectrum
GC-MS	1,1-Diethoxyethane, non-derivatized, GC-MS Spectrum	splash10-0002-9400000000-516028f89361714358f7	Spectrum
GC-MS	1,1-Diethoxyethane, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-6582cb6aae4d8aeab82a	Spectrum
GC-MS	1,1-Diethoxyethane, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-1f9d4f5641ee98603aa4	Spectrum
GC-MS	1,1-Diethoxyethane, non-derivatized, GC-MS Spectrum	splash10-006t-9100000000-7effe9459ca9da9eed08	Spectrum
GC-MS	1,1-Diethoxyethane, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-a15185ca3da2eb72c9dd	Spectrum
GC-MS	1,1-Diethoxyethane, non-derivatized, GC-MS Spectrum	splash10-006t-9000000000-3b353ea9f033af3d7ad3	Spectrum
GC-MS	1,1-Diethoxyethane, non-derivatized, GC-MS Spectrum	splash10-0002-9400000000-516028f89361714358f7	Spectrum
GC-MS	1,1-Diethoxyethane, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-6582cb6aae4d8aeab82a	Spectrum
GC-MS	1,1-Diethoxyethane, non-derivatized, GC-MS Spectrum	splash10-0002-9000000000-1f9d4f5641ee98603aa4	Spectrum
GC-MS	1,1-Diethoxyethane, non-derivatized, GC-MS Spectrum	splash10-006t-9100000000-7effe9459ca9da9eed08	Spectrum
Predicted GC-MS	1,1-Diethoxyethane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00fr-9000000000-7a533ffac0916e855eb5	Spectrum
Predicted GC-MS	1,1-Diethoxyethane, 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, Negative	splash10-014i-4900000000-5a42c2c1f496d2219a26	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9800000000-6c9f047b6866d8a9ae27	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006w-9000000000-bce62bdca4639d7f46fb	2016-08-04	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05g0-9000000000-c392373f19f1f0fd2663	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-381aa0538e4050537029	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ow-9000000000-e757966e0d247425da5e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-4900000000-d7c42e9c498c7007c294	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00r2-9200000000-1151fc8fea5c70a334d1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-9000000000-445a84c0043f25b98c3d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006t-9000000000-5aaa9d672f0bdef6d0b8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-9000000000-35a559d5879fc02b84eb	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-9000000000-c9b53242c3f4210a2f3a	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13835836

ChEMBL ID

CHEMBL1338583

KEGG Compound ID

Not Available

Pubchem Compound ID

7765

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31644

CRC / DFC (Dictionary of Food Compounds) ID

DFR73-S:DFR73-S

EAFUS ID

Dr. Duke ID

ACETAL

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

105-57-7

GoodScent ID

rw1019481

SuperScent ID

7765

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
fruit	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
cream	Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
honey	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
tart	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
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.
nut	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
earthy	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.
vegetable	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.