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Details

Stereochemistry ACHIRAL
Molecular Formula C6H14O2
Molecular Weight 118.1742
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of ACETAL

SMILES

CCOC(C)OCC

InChI

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

HIDE SMILES / InChI
Molecular Formula C6H14O2
Molecular Weight 118.1742
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Description
Curator's Comment: description was created based on several sources, including: http://www.accessdata.fda.gov/scripts/fcn/fcnDetailNavigation.cfm?rpt=eafuslisting&id=567 http://www.thegoodscentscompany.com/data/rw1019481.html http://www.drugfuture.com/chemdata/ACETAL.html

1,1-Diethoxyethane or acetal is flavoring and cosmetic fragrance agent. In perfumery, it’s used in head notes to add freshness to hyacinth, ivy and marine composition. It has been reported in sake, whisky and rum. It presents in list of “Everything added food in the United States (EAFUS)”. LD50 orally in rats: 4.57 g/kg.

Originator

Adkins, H.|Nissen, B.H.
1
Sources: DOI: 10.1021/ja01433a009

Approval Year

Unknown
139594
Conditions

Conditions

ConditionModalityTargetsHighest PhaseProduct
PubMed

PubMed

TitleDatePubMed
Analytical study of aromatic series in sherry wines subjected to biological aging.
2002 Dec 4
Inter- and intramolecular differentiation of enantiotopic dioxane acetals through oxazaborolidinone-mediated enantioselective ring-cleavage reaction: kinetic resolution of racemic 1,3-alkanediols and asymmetric desymmetrization of meso-1,3-polyols.
2002 Oct 4
A mannitol teichoic acid containing rhamnose and pyruvic acid acetal from the cell wall of Brevibacterium permense VKM Ac-2280.
2003 Nov 14
Influence of distillation system, oak wood type, and aging time on volatile compounds of cider brandy.
2003 Sep 10
Gluconic acid consumption in wines by Schizosaccharomyces pombe and its effect on the concentrations of major volatile compounds and polyols.
2004 Feb 11
Gas chromatographic quantification of major volatile compounds and polyols in wine by direct injection.
2004 Oct 20
Headspace solid phase microextraction and gas chromatography-olfactometry dilution analysis of young and aged Chinese "Yanghe Daqu" liquors.
2005 Oct 5
Structure-Activity Relationships of Synthetic Coumarins as HIV-1 Inhibitors.
2006
Synthesis and in vitro/in vivo evaluation of novel 99mTc(CO)3-folates.
2006 May-Jun
Estimation and characterisation of budesonide tablets impurities.
2008 Jul 15
Vapor-phase processable novel nonplanar donor-acceptor quateraryls for blue OLEDs(#).
2008 Jun 19
Chlorogenic acid derivatives with alkyl chains of different lengths and orientations: potent alpha-glucosidase inhibitors.
2008 Oct 9
[Effects of oxygenated fuels on emissions and carbon composition of fine particles from diesel engine].
2009 Jun 15
Chromatography-olfactometry study of the aroma of fino sherry wines.
2010
Volatile profiling reveals intracellular metabolic changes in Aspergillus parasiticus: veA regulates branched chain amino acid and ethanol metabolism.
2010 Aug 24
Photoinduced reactivity of liquid ethanol at high pressure.
2010 Dec 2
Patents

Patents

JP1009243A
2
JP1020240A
1
JP1051387A
1
JP1075530A
1
JP2000001648A
1
JP2000053842A
1
JP2000086551A
1
JP2000086557A
1
JP2000119390A
1
JP2000160722A
1
JP2000219864A
1
JP2000273324A
1
JP2000288387A
1
JP2000309690A
1
JP2000351774A
1
JP2000351887A
1
JP2001031732A
1
JP2001058369A
1
JP2001072627A
1
JP2001089520A
1
JP2001089630A
1
JP2001114980A
1
JP2001115115A
1
JP2001131100A
1
JP2001142176A
1
JP2001164086A
1
JP2001164087A
1
JP2001173658A
1
JP2001188361A
1
JP2001226152A
1
JP2001234025A
1
JP2001270982A
1
JP2001286280A
1
JP2001288168A
1
JP2001302475A
4
JP2001305850A
1
JP2001316649A
1
JP2001354832A
1
JP2001511810A
1
JP2001513787A
1
JP2001523637A
3
JP2002003695A
1
JP2002030021A
1
JP2002049156A
1
JP2002069126A
1
JP2002069127A
1
JP2002128610A
1
JP2002139828A
1
JP2002145845A
1
JP2002148805A
1
JP2002234885A
1

Sample Use Guides

In Vivo Use Guide
Sources: Burdock, G.A. (2016) 'Fenaroli's Handbook of Flavor Ingredients', p.450 Retrieved from https://books.google.ru/books?id=pUEqBgAAQBAJ
Approved concentration in beverages is 3 ppm; in food – 6 ppm.
Route of Administration: Oral
In Vitro Use Guide
Unknown
Substance Class Chemical
Created
by admin
on Sat Dec 16 05:14:19 GMT 2023
Edited
by admin
on Sat Dec 16 05:14:19 GMT 2023
Record UNII
5G14F9E2HB
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
ACETAL
FHFI   HSDB   MI  
Common Name English
ACETALDEHYDE DIETHYL ACETAL
FCC  
Systematic Name English
NSC-7624
Code English
ACETAL [MI]
Common Name English
1,1-DIETHOXYETHANE
Systematic Name English
FEMA NO. 2002
Code English
ACETALDEHYDE DIETHYL ACETAL [FCC]
Common Name English
ACETAL [HSDB]
Common Name English
ACETAL [FHFI]
Common Name English
DIETHYLACETAL
Common Name English
Classification Tree Code System Code
CFR 21 CFR 172.515
Created by admin on Sat Dec 16 05:14:20 GMT 2023 , Edited by admin on Sat Dec 16 05:14:20 GMT 2023
JECFA EVALUATION ACETAL
Created by admin on Sat Dec 16 05:14:20 GMT 2023 , Edited by admin on Sat Dec 16 05:14:20 GMT 2023
Code System Code Type Description
HSDB
1635
Created by admin on Sat Dec 16 05:14:20 GMT 2023 , Edited by admin on Sat Dec 16 05:14:20 GMT 2023
PRIMARY
WIKIPEDIA
1,1-Diethoxyethane
Created by admin on Sat Dec 16 05:14:20 GMT 2023 , Edited by admin on Sat Dec 16 05:14:20 GMT 2023
PRIMARY
SMS_ID
100000139108
Created by admin on Sat Dec 16 05:14:20 GMT 2023 , Edited by admin on Sat Dec 16 05:14:20 GMT 2023
PRIMARY
FDA UNII
5G14F9E2HB
Created by admin on Sat Dec 16 05:14:20 GMT 2023 , Edited by admin on Sat Dec 16 05:14:20 GMT 2023
PRIMARY
MERCK INDEX
m1309
Created by admin on Sat Dec 16 05:14:20 GMT 2023 , Edited by admin on Sat Dec 16 05:14:20 GMT 2023
PRIMARY Merck Index
CAS
105-57-7
Created by admin on Sat Dec 16 05:14:20 GMT 2023 , Edited by admin on Sat Dec 16 05:14:20 GMT 2023
PRIMARY
NCI_THESAURUS
C45678
Created by admin on Sat Dec 16 05:14:20 GMT 2023 , Edited by admin on Sat Dec 16 05:14:20 GMT 2023
CONCEPT Industrial Aid
JECFA MONOGRAPH
729
Created by admin on Sat Dec 16 05:14:20 GMT 2023 , Edited by admin on Sat Dec 16 05:14:20 GMT 2023
PRIMARY
NCI_THESAURUS
C83515
Created by admin on Sat Dec 16 05:14:20 GMT 2023 , Edited by admin on Sat Dec 16 05:14:20 GMT 2023
PRIMARY
EPA CompTox
DTXSID6030607
Created by admin on Sat Dec 16 05:14:20 GMT 2023 , Edited by admin on Sat Dec 16 05:14:20 GMT 2023
PRIMARY
ECHA (EC/EINECS)
203-310-6
Created by admin on Sat Dec 16 05:14:20 GMT 2023 , Edited by admin on Sat Dec 16 05:14:20 GMT 2023
PRIMARY
NSC
7624
Created by admin on Sat Dec 16 05:14:20 GMT 2023 , Edited by admin on Sat Dec 16 05:14:20 GMT 2023
PRIMARY
PUBCHEM
7765
Created by admin on Sat Dec 16 05:14:20 GMT 2023 , Edited by admin on Sat Dec 16 05:14:20 GMT 2023
PRIMARY
EVMPD
SUB82575
Created by admin on Sat Dec 16 05:14:20 GMT 2023 , Edited by admin on Sat Dec 16 05:14:20 GMT 2023
PRIMARY
NIH
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