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Showing metabocard for 1,1-Dimethoxyethane (HMDB0030061)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:34:30 UTC
Update Date2023-02-21 17:19:27 UTC
HMDB IDHMDB0030061
Secondary Accession Numbers
  • HMDB30061
Metabolite Identification
Common Name1,1-Dimethoxyethane
Description1,1-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.
Structure
Data?1676999967
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030061 (1,1-Dimethoxyethane)

  Mrv0541 05061304592D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for HMDB0030061 (1,1-Dimethoxyethane)

HMDB0030061
     RDKit          3D
1,1-Dimethoxyethane
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.3175   -0.8054    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331    0.3902    1.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504    0.3851    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    1.4762   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    0.5204    0.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -0.5299   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -0.9658    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -1.6794    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -0.8927    2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -0.5648   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    1.3648   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    2.4765   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513    1.2224   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -0.3208   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -0.6077   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -1.4689   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0030061 (1,1-Dimethoxyethane)

  Mrv0541 05061304592D          

  6  5  0  0  0  0            999 V2000
    1.2375   -0.7145    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
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030061

> <DATABASE_NAME>
hmdb

> <SMILES>
COC(C)OC

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

> <INCHI_KEY>
SPEUIVXLLWOEMJ-UHFFFAOYSA-N

> <FORMULA>
C4H10O2

> <MOLECULAR_WEIGHT>
90.121

> <EXACT_MASS>
90.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
10.02839889383463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dimethoxyethane

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
0.4172077526666663

> <ALOGPS_LOGS>
0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.991941734072269

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
23.707799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1-dimethoxyethane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0030061 (1,1-Dimethoxyethane)

HMDB0030061
     RDKit          3D
1,1-Dimethoxyethane
 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.3175   -0.8054    1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331    0.3902    1.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504    0.3851    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6814    1.4762   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3273    0.5204    0.0533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -0.5299   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1185   -0.9658    0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6181   -1.6794    1.3286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381   -0.8927    2.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -0.5648   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7760    1.3648   -0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    2.4765   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3513    1.2224   -1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0756   -0.3208   -0.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7563   -0.6077   -1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8025   -1.4689   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  4 12  1  0
  4 13  1  0
  6 14  1  0
  6 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0030061 (1,1-Dimethoxyethane)

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       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    5    6                                                  
CONECT    5    2    4                                                       
CONECT    6    3    4                                                       
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0030061 (1,1-Dimethoxyethane)

COMPND    HMDB0030061
HETATM    1  C1  UNL     1      -1.317  -0.805   1.464  1.00  0.00           C  
HETATM    2  O1  UNL     1      -0.633   0.390   1.268  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.050   0.385   0.028  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.681   1.476  -0.846  1.00  0.00           C  
HETATM    5  O2  UNL     1       1.327   0.520   0.053  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.987  -0.530  -0.569  1.00  0.00           C  
HETATM    7  H1  UNL     1      -2.119  -0.966   0.710  1.00  0.00           H  
HETATM    8  H2  UNL     1      -0.618  -1.679   1.329  1.00  0.00           H  
HETATM    9  H3  UNL     1      -1.738  -0.893   2.486  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.269  -0.565  -0.504  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.776   1.365  -0.847  1.00  0.00           H  
HETATM   12  H6  UNL     1      -0.395   2.476  -0.537  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.351   1.222  -1.892  1.00  0.00           H  
HETATM   14  H8  UNL     1       3.076  -0.321  -0.491  1.00  0.00           H  
HETATM   15  H9  UNL     1       1.756  -0.608  -1.644  1.00  0.00           H  
HETATM   16  H10 UNL     1       1.803  -1.469  -0.007  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3
CONECT    3    4    5   10
CONECT    4   11   12   13
CONECT    5    6
CONECT    6   14   15   16
END
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SMILES for HMDB0030061 (1,1-Dimethoxyethane)

COC(C)OC
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INCHI for HMDB0030061 (1,1-Dimethoxyethane)

InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Dimethyl acetalMeSH
1,1'-DimethoxyetianeHMDB
1,1-Dimethoxy-ethaneHMDB
1,1-Dimethoxyethane, 9ciHMDB
3-Methyl-2,4-dioxapentaneHMDB
Acetaldehyde dimethyl acetalHMDB
Acetaldehyde methyl acetalHMDB
Acetaldehyde, dimethyl acetalHMDB
CH3CH(OCH3)2HMDB
Dimethoxy-ethaneHMDB
DimethoxyethaneHMDB
Dimethyl aldehydeHMDB
DimethylacetalHMDB
Ethylidene dimethyl etherHMDB
FEMA 3426HMDB
Methyl formylHMDB
Chemical FormulaC4H10O2
Average Molecular Weight90.121
Monoisotopic Molecular Weight90.068079564
IUPAC Name1,1-dimethoxyethane
Traditional Name1,1-dimethoxyethane
CAS Registry Number534-15-6
SMILES
COC(C)OC
InChI Identifier
InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3
InChI KeySPEUIVXLLWOEMJ-UHFFFAOYSA-N
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
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-113.2 °CNot Available
Boiling Point64.00 to 65.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mL at 25 °CNot Available
LogP0.082 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001369
KNApSAcK IDC00053103
Chemspider ID13854808
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10795
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1018131
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References