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Showing NP-Card for 1,1-Diethoxyethane (NP0047296)

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Record Information
Version2.0
Created at2022-03-17 20:37:49 UTC
Updated at2022-03-17 20:37:49 UTC
NP-MRD IDNP0047296
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,1-Diethoxyethane
Description1,1-Diethoxyethane, also known as delrin 100 or diaethylacetal, 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 an extremely weak basic (essentially neutral) compound (based on its pKa). 1,1-Diethoxyethane is a sweet, cream, and earthy tasting compound. Outside of the human body, 1,1-Diethoxyethane has been detected, but not quantified in, a few different foods, such as apples, garden onions, and prickly pears. 1,1-Diethoxyethane is found in Allium ampeloprasum, Citrus reticulata and Psidium salutare. 1,1-Diethoxyethane was first documented in 1999 (PMID: 10552649). This could make 1,1-diethoxyethane a potential biomarker for the consumption of these foods (PMID: 19113901) (PMID: 21375340) (PMID: 22649934).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0047296 (1,1-Diethoxyethane)


  Mrv0541 05061306032D          

  8  7  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for NP0047296 (1,1-Diethoxyethane)

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3D SDF for NP0047296 (1,1-Diethoxyethane)

  Mrv0541 05061306032D          

  8  7  0  0  0  0            999 V2000
    1.3480   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0047296

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(C)OCC

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

> <INCHI_KEY>
DHKHKXVYLBGOIT-UHFFFAOYSA-N

> <FORMULA>
C6H14O2

> <MOLECULAR_WEIGHT>
118.1742

> <EXACT_MASS>
118.099379692

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.11460916267302

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-diethoxyethane

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.130823662000001

> <ALOGPS_LOGS>
-0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.011967450020935

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
33.205

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-diethoxyethane

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0047296 (1,1-Diethoxyethane)
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PDB for NP0047296 (1,1-Diethoxyethane)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       2.516  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.518  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.517  -2.874   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.185  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.517  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       5.184  -0.564   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       7.851  -0.564   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2    8                                                       
CONECT    6    3    7    8                                                  
CONECT    7    4    6                                                       
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0047296 (1,1-Diethoxyethane)
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SMILES for NP0047296 (1,1-Diethoxyethane)
CCOC(C)OCC
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INCHI for NP0047296 (1,1-Diethoxyethane)
InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
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Synonyms
ValueSource
1, 1-DiethoxyethaneHMDB
1,1-Diaethoxy-aethanHMDB
1,1-Diethoxy-ethaanHMDB
1,1-Diethoxy-ethaneHMDB
1,1-DiethoxyacetalHMDB
1,1-DietossietanoHMDB
AcetaalHMDB
AcetalHMDB
Acetal (acetaldehyde diethyl acetal)HMDB
Acetal diethyliqueHMDB
Acetal homopolymer resinHMDB
Acetal resinHMDB
Acetaldehyde diethyl acetalHMDB
Acetaldehyde ethyl acetalHMDB
Acetaldehyde, diethyl acetalHMDB
AcetaleHMDB
Aceton NSHMDB
Acetron GPHMDB
AT-20GFHMDB
Cadco acetalHMDB
Capsicum annuum LHMDB
CH3CH(OC2H5)2HMDB
Delrin 100HMDB
Delrin 100af, 500afHMDB
Delrin 100STHMDB
Delrin 107HMDB
Delrin 150SaHMDB
Delrin 500HMDB
Delrin 500THMDB
Delrin 507HMDB
Delrin 550SaHMDB
Delrin 570HMDB
Delrin 900HMDB
Delrin af blendHMDB
DiaethylacetalHMDB
Diethoxy-1,1-ethaneHMDB
Diethoxy-ethaneHMDB
Diethyl acetalHMDB
DiethylacetalHMDB
Electrafil J-80/cf/10/tf/10HMDB
Ethane, 1,1-diethoxy-, homopolymerHMDB
Ethylidene diethyl etherHMDB
Ethylidenediethyl etherHMDB
Ethylidine diethyl etherHMDB
FEMA 2002HMDB
PolyacetalHMDB
Thermocomp KB-1008HMDB
1,1- DiethoxyethaneMeSH
Chemical FormulaC6H14O2
Average Mass118.1742 Da
Monoisotopic Mass118.09938 Da
IUPAC Name1,1-diethoxyethane
Traditional Name1,1-diethoxyethane
CAS Registry Number105-57-7
SMILES
CCOC(C)OCC
InChI Identifier
InChI=1S/C6H14O2/c1-4-7-6(3)8-5-2/h6H,4-5H2,1-3H3
InChI KeyDHKHKXVYLBGOIT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Allium ampeloprasumLOTUS Database
Allium cepaFooDB
Citrus reticulataLOTUS Database
Psidium salutareLOTUS Database
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.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassEthers  
Direct ParentAcetals  
Alternative Parents
Substituents
  • Acetal
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.19ALOGPS
logP1.13ChemAxon
logS-0.64ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity33.2 m³·mol⁻¹ChemAxon
Polarizability14.11 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031644  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB008296  
KNApSAcK IDNot Available
Chemspider ID13835836  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link1,1-Diethoxyethane  
METLIN IDNot Available
PubChem Compound7765  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Cortes MB, Moreno JJ, Zea L, Moyano L, Medina M: Response of the aroma fraction in sherry wines subjected to accelerated biological aging. J Agric Food Chem. 1999 Aug;47(8):3297-302. doi: 10.1021/jf9900130. [PubMed:10552649  ] 
  2. Pluth MD, Bergman RG, Raymond KN: The acid hydrolysis mechanism of acetals catalyzed by a supramolecular assembly in basic solution. J Org Chem. 2009 Jan 2;74(1):58-63. doi: 10.1021/jo802131v. [PubMed:19113901  ] 
  3. Perestrelo R, Barros AS, Camara JS, Rocha SM: In-depth search focused on furans, lactones, volatile phenols, and acetals as potential age markers of Madeira wines by comprehensive two-dimensional gas chromatography with time-of-flight mass spectrometry combined with solid phase microextraction. J Agric Food Chem. 2011 Apr 13;59(7):3186-204. doi: 10.1021/jf104219t. Epub 2011  Mar 4. [PubMed:21375340  ] 
  4. Caruso R, Scordino M, Traulo P, Gagliano G: Determination of volatile compounds in wine by gas chromatography-flame ionization detection: comparison between the U.S. Environmental Protection Agency 3sigma approach and Hubaux-Vos calculation of detection limits using ordinary and bivariate least squares. J AOAC Int. 2012 Mar-Apr;95(2):459-71. doi: 10.5740/jaoacint.11-044. [PubMed:22649934  ]