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Showing metabocard for 2,5-Dimethyl-4-ethoxy-3(2H)-furanone (HMDB0032232)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:38 UTC
Update Date2023-02-21 17:21:46 UTC
HMDB IDHMDB0032232
Secondary Accession Numbers
  • HMDB32232
Metabolite Identification
Common Name2,5-Dimethyl-4-ethoxy-3(2H)-furanone
Description2,5-Dimethyl-4-ethoxy-3(2H)-furanone, also known as 4-ethoxy-2,5-dimethylfuran-3(2H)-one, belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group. Based on a literature review very few articles have been published on 2,5-Dimethyl-4-ethoxy-3(2H)-furanone.
Structure
Data?1677000106
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032232 (2,5-Dimethyl-4-ethoxy-3(2H)-furanone)


  Mrv0541 05061306252D          

 11 11  0  0  0  0            999 V2000
   -2.2820    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
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3D MOL for HMDB0032232 (2,5-Dimethyl-4-ethoxy-3(2H)-furanone)

HMDB0032232
     RDKit          3D
2,5-Dimethyl-4-ethoxy-3(2H)-furanone
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6960    0.0223    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -0.1637    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905    0.1654   -0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    0.0605   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    1.0647   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    2.5224   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    0.5790   -0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -0.7913    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -1.5804   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711   -1.1699   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531   -2.2670   -0.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    0.0544   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    0.9161    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -0.8485    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -1.2585    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    0.3495    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    3.0773   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    2.9860    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    2.6133   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047   -0.9371    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399   -1.5723    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -2.6549   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568   -1.1674   -1.3324 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
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
Download

3D SDF for HMDB0032232 (2,5-Dimethyl-4-ethoxy-3(2H)-furanone)


  Mrv0541 05061306252D          

 11 11  0  0  0  0            999 V2000
   -2.2820    0.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0198    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    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  5  1  0  0  0  0
  8  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  5  1  0  0  0  0
 11  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032232

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC1=C(C)OC(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O3/c1-4-10-8-6(3)11-5(2)7(8)9/h5H,4H2,1-3H3

> <INCHI_KEY>
AILFSZXBRNLVHY-UHFFFAOYSA-N

> <FORMULA>
C8H12O3

> <MOLECULAR_WEIGHT>
156.1791

> <EXACT_MASS>
156.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
16.478378562618627

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-ethoxy-2,5-dimethyl-2,3-dihydrofuran-3-one

> <ALOGPS_LOGP>
1.00

> <JCHEM_LOGP>
0.6783980380000003

> <ALOGPS_LOGS>
-0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.166198776808276

> <JCHEM_PKA_STRONGEST_BASIC>
-4.663182358848127

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
42.79250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.16e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethoxy-2,5-dimethyl-2H-furan-3-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032232 (2,5-Dimethyl-4-ethoxy-3(2H)-furanone)

HMDB0032232
     RDKit          3D
2,5-Dimethyl-4-ethoxy-3(2H)-furanone
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6960    0.0223    0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2606   -0.1637    0.5672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905    0.1654   -0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    0.0605   -0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8499    1.0647   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    2.5224   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1474    0.5790   -0.1292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -0.7913    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2269   -1.5804   -0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711   -1.1699   -0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531   -2.2670   -0.8768 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8889    0.0544   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1532    0.9161    0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2935   -0.8485    0.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702   -1.2585    0.7499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9626    0.3495    1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8026    3.0773   -1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9697    2.9860    0.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5995    2.6133   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0047   -0.9371    1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0399   -1.5723    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -2.6549   -0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568   -1.1674   -1.3324 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
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 10  4  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  6 17  1  0
  6 18  1  0
  6 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0032232 (2,5-Dimethyl-4-ethoxy-3(2H)-furanone)

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      -4.260   1.096   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.770   1.651   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.615  -1.536   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.795   0.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.060   3.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.651   1.651   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.830  -0.290   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1   10                                                       
CONECT    5    2    7   11                                                  
CONECT    6    3    8   11                                                  
CONECT    7    5    8    9                                                  
CONECT    8    6    7   10                                                  
CONECT    9    7                                                            
CONECT   10    4    8                                                       
CONECT   11    5    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0032232 (2,5-Dimethyl-4-ethoxy-3(2H)-furanone)

COMPND    HMDB0032232
HETATM    1  C1  UNL     1       3.696   0.022   0.204  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.261  -0.164   0.567  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.390   0.165  -0.527  1.00  0.00           O  
HETATM    4  C3  UNL     1       0.013   0.061  -0.397  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.850   1.065  -0.215  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.487   2.522  -0.113  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.147   0.579  -0.129  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.085  -0.791   0.148  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.227  -1.580  -0.405  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.771  -1.170  -0.434  1.00  0.00           C  
HETATM   11  O3  UNL     1      -0.353  -2.267  -0.877  1.00  0.00           O  
HETATM   12  H1  UNL     1       3.889   0.054  -0.884  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.153   0.916   0.680  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.294  -0.849   0.598  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.070  -1.258   0.750  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.963   0.349   1.488  1.00  0.00           H  
HETATM   17  H6  UNL     1      -0.803   3.077  -1.011  1.00  0.00           H  
HETATM   18  H7  UNL     1      -0.970   2.986   0.770  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.599   2.613  -0.005  1.00  0.00           H  
HETATM   20  H9  UNL     1      -2.005  -0.937   1.247  1.00  0.00           H  
HETATM   21  H10 UNL     1      -4.040  -1.572   0.376  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.933  -2.655  -0.500  1.00  0.00           H  
HETATM   23  H12 UNL     1      -3.657  -1.167  -1.332  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4
CONECT    4    5    5   10
CONECT    5    6    7
CONECT    6   17   18   19
CONECT    7    8
CONECT    8    9   10   20
CONECT    9   21   22   23
CONECT   10   11   11
END
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SMILES for HMDB0032232 (2,5-Dimethyl-4-ethoxy-3(2H)-furanone)

CCOC1=C(C)OC(C)C1=O
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INCHI for HMDB0032232 (2,5-Dimethyl-4-ethoxy-3(2H)-furanone)

InChI=1S/C8H12O3/c1-4-10-8-6(3)11-5(2)7(8)9/h5H,4H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Ethoxy-2,5-dimethylfuran-3(2H)-oneHMDB
Chemical FormulaC8H12O3
Average Molecular Weight156.1791
Monoisotopic Molecular Weight156.07864425
IUPAC Name4-ethoxy-2,5-dimethyl-2,3-dihydrofuran-3-one
Traditional Name4-ethoxy-2,5-dimethyl-2H-furan-3-one
CAS Registry Number65330-49-6
SMILES
CCOC1=C(C)OC(C)C1=O
InChI Identifier
InChI=1S/C8H12O3/c1-4-10-8-6(3)11-5(2)7(8)9/h5H,4H2,1-3H3
InChI KeyAILFSZXBRNLVHY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as furanones. Furanones are compounds containing a furan ring bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDihydrofurans
Sub ClassFuranones
Direct ParentFuranones
Alternative Parents
Substituents
  • 3-furanone
  • Vinylogous ester
  • Cyclic ketone
  • Ketone
  • Oxacycle
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility61.6 g/LALOGPS
logP1ALOGPS
logP0.68ChemAxon
logS-0.4ALOGPS
pKa (Strongest Acidic)8.17ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.79 m³·mol⁻¹ChemAxon
Polarizability16.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+134.66931661259
DarkChem[M-H]-131.06831661259
DeepCCS[M+H]+139.59330932474
DeepCCS[M-H]-135.76430932474
DeepCCS[M-2H]-172.92230932474
DeepCCS[M+Na]+148.43630932474
AllCCS[M+H]+134.032859911
AllCCS[M+H-H2O]+129.632859911
AllCCS[M+NH4]+138.132859911
AllCCS[M+Na]+139.332859911
AllCCS[M-H]-134.632859911
AllCCS[M+Na-2H]-136.132859911
AllCCS[M+HCOO]-137.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,5-Dimethyl-4-ethoxy-3(2H)-furanoneCCOC1=C(C)OC(C)C1=O1669.9Standard polar33892256
2,5-Dimethyl-4-ethoxy-3(2H)-furanoneCCOC1=C(C)OC(C)C1=O1057.9Standard non polar33892256
2,5-Dimethyl-4-ethoxy-3(2H)-furanoneCCOC1=C(C)OC(C)C1=O1135.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,5-Dimethyl-4-ethoxy-3(2H)-furanone,1TMS,isomer #1CCOC1=C(C)OC(C)=C1O[Si](C)(C)C1265.4Semi standard non polar33892256
2,5-Dimethyl-4-ethoxy-3(2H)-furanone,1TMS,isomer #1CCOC1=C(C)OC(C)=C1O[Si](C)(C)C1335.3Standard non polar33892256
2,5-Dimethyl-4-ethoxy-3(2H)-furanone,1TBDMS,isomer #1CCOC1=C(C)OC(C)=C1O[Si](C)(C)C(C)(C)C1498.2Semi standard non polar33892256
2,5-Dimethyl-4-ethoxy-3(2H)-furanone,1TBDMS,isomer #1CCOC1=C(C)OC(C)=C1O[Si](C)(C)C(C)(C)C1522.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethyl-4-ethoxy-3(2H)-furanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-03gi-9400000000-f7d3f881c9f0dfb8a7f72017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,5-Dimethyl-4-ethoxy-3(2H)-furanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-ethoxy-3(2H)-furanone 10V, Positive-QTOFsplash10-0a4i-1900000000-32fdbe1e94d63bd768522016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-ethoxy-3(2H)-furanone 20V, Positive-QTOFsplash10-0a4i-4900000000-cf5f5bf3f3f86095fa3f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-ethoxy-3(2H)-furanone 40V, Positive-QTOFsplash10-066r-9100000000-1beb499fc53473b7295a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-ethoxy-3(2H)-furanone 10V, Negative-QTOFsplash10-0a4i-1900000000-4921df093f98051cb25c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-ethoxy-3(2H)-furanone 20V, Negative-QTOFsplash10-0a6r-1900000000-7e44de3e3cc631257db32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-ethoxy-3(2H)-furanone 40V, Negative-QTOFsplash10-06tb-9300000000-435e52436d791748064c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-ethoxy-3(2H)-furanone 10V, Positive-QTOFsplash10-0a4i-0900000000-17311ced185da00551f42021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-ethoxy-3(2H)-furanone 20V, Positive-QTOFsplash10-0a6r-6900000000-fac289d4de435d89e8822021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-ethoxy-3(2H)-furanone 40V, Positive-QTOFsplash10-052b-9000000000-f834bc6bb6d707bf64552021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-ethoxy-3(2H)-furanone 10V, Negative-QTOFsplash10-0a4i-0900000000-63434dd42d2837e78ef72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-ethoxy-3(2H)-furanone 20V, Negative-QTOFsplash10-06rx-9300000000-e916c602ef36fb4d25ab2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,5-Dimethyl-4-ethoxy-3(2H)-furanone 40V, Negative-QTOFsplash10-00kf-9100000000-d54712f95344a8e9c7412021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
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 IDFDB009312
KNApSAcK IDNot Available
Chemspider ID2285292
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3017596
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .