1,1-Diethoxy ethane (YMDB01369)

Identification

YMDB ID

YMDB01369

Name

1,1-Diethoxy ethane

Species

Saccharomyces cerevisiae

Strain

Brewer's yeast

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. Based on a literature review a significant number of articles have been published on 1,1-Diethoxyethane.

Structure

MOL SDF PDB SMILES InChI

Synonyms

1, 1-Diethoxyethane
1,1-Diaethoxy-aethan
1,1-Diethoxy-ethaan
1,1-Diethoxyacetal
1,1-Diethoxyethane
1,1-Dietossietano
Acetal
acetal (acetaldehyde diethyl acetal)
Acetaldehyde diethyl acetal
Acetaldehyde, diethyl acetal
Acetale
Acetol
AT-20GF
bimethyl
Cadco acetal
Capsicum annuum l
Diaethylacetal
diethoxy-1,1-ethane
Diethyl acetal
dimethyl
Ethan
ETHANE
Ethane, 1,1-diethoxy-
ethyl hydride
Ethylidene diethyl ether
Ethylidine diethyl ether
methylmethane
1,1-Diethoxy-ethane
Acetaal
Acetal diethylique
Acetal homopolymer resin
Acetal resin
Acetaldehyde ethyl acetal
Aceton NS
Acetron GP
CH3CH(OC2H5)2
Delrin 100
Delrin 100af, 500af
Delrin 100ST
Delrin 107
Delrin 150Sa
Delrin 500
Delrin 500T
Delrin 507
Delrin 550Sa
Delrin 570
Delrin 900
Delrin af blend
Diethoxy-ethane
Diethylacetal
Electrafil J-80/cf/10/tf/10
Ethane, 1,1-diethoxy-, homopolymer
Ethylidenediethyl ether
FEMA 2002
Polyacetal
Thermocomp KB-1008
1,1- Diethoxyethane

CAS number

75-07-0

Weight

Average: 118.1742
Monoisotopic: 118.099379692

InChI Key

DHKHKXVYLBGOIT-UHFFFAOYSA-N

InChI

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

IUPAC Name

1,1-diethoxyethane

Traditional IUPAC Name

1,1-diethoxyethane

Chemical Formula

C₆H₁₄O₂

SMILES

CCOC(C)OCC

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

Physical Properties

State

Liquid

Charge

Melting point

-123 °C

Experimental Properties

Property	Value	Reference
Water Solubility	1000 mg/mL at 25 oC [RIDDICK,JA et al. (1986)]	PhysProp
LogP	-0.34 [TSCATS]	PhysProp

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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Biological Properties

Cellular Locations

extracellular

Organoleptic Properties

Not Available

SMPDB Pathways

Not Available

KEGG Pathways

Not Available

SMPDB Reactions

Not Available

KEGG Reactions

Not Available

Concentrations

Intracellular Concentrations

Not Available

Extracellular Concentrations

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-a15185ca3da2eb72c9dd	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006t-9000000000-3b353ea9f033af3d7ad3	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0002-9400000000-516028f89361714358f7	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-6582cb6aae4d8aeab82a	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-1f9d4f5641ee98603aa4	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006t-9100000000-7effe9459ca9da9eed08	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-a15185ca3da2eb72c9dd	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006t-9000000000-3b353ea9f033af3d7ad3	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0002-9400000000-516028f89361714358f7	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-6582cb6aae4d8aeab82a	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-9000000000-1f9d4f5641ee98603aa4	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-006t-9100000000-7effe9459ca9da9eed08	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-9000000000-7a533ffac0916e855eb5	JSpectraViewer
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-4900000000-5a42c2c1f496d2219a26	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-9800000000-6c9f047b6866d8a9ae27	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006w-9000000000-bce62bdca4639d7f46fb	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-05g0-9000000000-c392373f19f1f0fd2663	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9000000000-381aa0538e4050537029	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ow-9000000000-e757966e0d247425da5e	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-4900000000-d7c42e9c498c7007c294	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00r2-9200000000-1151fc8fea5c70a334d1	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-9000000000-445a84c0043f25b98c3d	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006t-9000000000-5aaa9d672f0bdef6d0b8	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dj-9000000000-35a559d5879fc02b84eb	JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dj-9000000000-c9b53242c3f4210a2f3a	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer
1D NMR	13C NMR Spectrum	Not Available	JSpectraViewer
1D NMR	1H NMR Spectrum	Not Available	JSpectraViewer

References

References:

Tsakiris, A., Koutinas, A. A., Psarianos, C., Kourkoutas, Y., Bekatorou, A. (2010). "A new process for wine production by penetration of yeast in uncrushed frozen grapes." Appl Biochem Biotechnol 162:1109-1121.20151225

Synthesis Reference:

Not Available

External Links:

Resource	Link
CHEBI ID	15343
HMDB ID	HMDB00990
Pubchem Compound ID	7765
Kegg ID	Not Available
ChemSpider ID	13835836
FOODB ID	FDB008296
Wikipedia	Acetaldehyde
BioCyc ID	ACETALD

Structure for #<Compound:0xacfbe710>