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Showing metabocard for 3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one (HMDB0036176)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:15 UTC
Update Date2022-03-07 02:54:48 UTC
HMDB IDHMDB0036176
Secondary Accession Numbers
  • HMDB36176
Metabolite Identification
Common Name3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one
Description3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. 3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one is a sweet and maple tasting compound. Based on a literature review very few articles have been published on 3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one.
Structure
Data?1563862833
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036176 (3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one)


  Mrv0541 05061308552D          

 10 10  0  0  0  0            999 V2000
   -1.3160    1.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  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  5  1  0  0  0  0
  7  4  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  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036176 (3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one)

HMDB0036176
     RDKit          3D
3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.3153   -0.8444   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006    0.1139    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159    0.4013   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    1.6037   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    2.8088   -0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    1.5397   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386    2.3575   -1.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.2354   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544   -0.5828   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -1.5691    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -0.6991   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -0.6297   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.8972   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -0.3269    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109    1.0412    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    2.8779    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057    0.4351    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -0.2108   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -1.0488   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439   -1.2886    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336   -1.7533    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170   -2.5640    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  5 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
M  END
Download

3D SDF for HMDB0036176 (3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one)


  Mrv0541 05061308552D          

 10 10  0  0  0  0            999 V2000
   -1.3160    1.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    1.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    0.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3076    0.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3599    0.1362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1049   -0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5898   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  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  5  1  0  0  0  0
  7  4  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  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036176

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC1=C(O)C(=O)CC1C

> <INCHI_IDENTIFIER>
InChI=1S/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3

> <INCHI_KEY>
RSVAFMGHIDKYKB-UHFFFAOYSA-N

> <FORMULA>
C8H12O2

> <MOLECULAR_WEIGHT>
140.1797

> <EXACT_MASS>
140.083729628

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.261152781711338

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one

> <ALOGPS_LOGP>
0.78

> <JCHEM_LOGP>
1.497740441

> <ALOGPS_LOGS>
-0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.40862416403747

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6129277906233837

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
40.1387

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036176 (3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one)

HMDB0036176
     RDKit          3D
3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one
 22 22  0  0  0  0  0  0  0  0999 V2000
    2.3153   -0.8444   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6006    0.1139    0.3896 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2159    0.4013   -0.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2386    1.6037   -0.3664 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683    2.8088   -0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    1.5397   -0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3386    2.3575   -1.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    0.2354   -0.2509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8544   -0.5828   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9703   -1.5691    0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0259   -0.6991   -1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -0.6297   -0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725   -1.8972   -0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6043   -0.3269    1.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2109    1.0412    0.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4182    2.8779    0.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5057    0.4351    0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -0.2108   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7461   -1.0488   -1.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4439   -1.2886    1.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0336   -1.7533    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6170   -2.5640    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  9  3  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  5 16  1  0
  8 17  1  0
  8 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 10 22  1  0
M  END
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PDB for HMDB0036176 (3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one)

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      -2.457   2.236   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.574   2.699   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.136   0.730   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.820   0.254   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.574   1.159   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.672   0.254   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.344  -1.211   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.196  -1.211   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.249  -2.456   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.101  -2.456   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    5                                                            
CONECT    3    1    6                                                       
CONECT    4    5    7                                                       
CONECT    5    2    4    6                                                  
CONECT    6    3    5    8                                                  
CONECT    7    4    8    9                                                  
CONECT    8    6    7   10                                                  
CONECT    9    7                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0036176 (3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one)

COMPND    HMDB0036176
HETATM    1  C1  UNL     1       2.315  -0.844  -0.517  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.601   0.114   0.390  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.216   0.401  -0.052  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.239   1.604  -0.366  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.468   2.809  -0.348  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.642   1.540  -0.759  1.00  0.00           C  
HETATM    7  O2  UNL     1      -2.339   2.358  -1.384  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.144   0.235  -0.251  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.854  -0.583  -0.208  1.00  0.00           C  
HETATM   10  C8  UNL     1      -0.970  -1.569   0.903  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.026  -0.699  -1.581  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.402  -0.630  -0.455  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.172  -1.897  -0.195  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.604  -0.327   1.430  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.211   1.041   0.480  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.418   2.878   0.005  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.506   0.435   0.792  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.901  -0.211  -0.893  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.746  -1.049  -1.214  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.444  -1.289   1.830  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.034  -1.753   1.200  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.617  -2.564   0.501  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4    9
CONECT    4    5    6
CONECT    5   16
CONECT    6    7    7    8
CONECT    8    9   17   18
CONECT    9   10   19
CONECT   10   20   21   22
END
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SMILES for HMDB0036176 (3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one)

CCC1=C(O)C(=O)CC1C
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INCHI for HMDB0036176 (3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one)

InChI=1S/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Cyclopenten-1-one, 2-hydroxy-3-ethyl-4-methylHMDB
3-Ethyl-2-hydroxy-4-methylcyclopent-2-en-1-oneHMDB
3-Ethyl-4-methyl-1,2-cyclopentanedioneHMDB
3-Ethyl-4-methylcycloteneHMDB
FEMA 3453HMDB
Chemical FormulaC8H12O2
Average Molecular Weight140.1797
Monoisotopic Molecular Weight140.083729628
IUPAC Name3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one
Traditional Name3-ethyl-2-hydroxy-4-methylcyclopent-2-en-1-one
CAS Registry Number42348-12-9
SMILES
CCC1=C(O)C(=O)CC1C
InChI Identifier
InChI=1S/C8H12O2/c1-3-6-5(2)4-7(9)8(6)10/h5,10H,3-4H2,1-2H3
InChI KeyRSVAFMGHIDKYKB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentCyclic ketones
Alternative Parents
Substituents
  • Cyclic ketone
  • Enol
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point260.00 to 261.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP0.615 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility14.9 g/LALOGPS
logP0.78ALOGPS
logP1.5ChemAxon
logS-0.97ALOGPS
pKa (Strongest Acidic)9.41ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.14 m³·mol⁻¹ChemAxon
Polarizability15.26 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
DeepCCS[M+H]+135.68530932474
DeepCCS[M-H]-133.3630932474
DeepCCS[M-2H]-169.18630932474
DeepCCS[M+Na]+143.96930932474
AllCCS[M+H]+130.432859911
AllCCS[M+H-H2O]+125.932859911
AllCCS[M+NH4]+134.632859911
AllCCS[M+Na]+135.832859911
AllCCS[M-H]-130.832859911
AllCCS[M+Na-2H]-132.632859911
AllCCS[M+HCOO]-134.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.6 minutes32390414
Predicted by Siyang on May 30, 202210.5253 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.25 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid29.4 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1570.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid338.4 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid122.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid200.8 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid73.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid482.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid436.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)79.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid777.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid327.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1105.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid232.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid319.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate395.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA256.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water139.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-oneCCC1=C(O)C(=O)CC1C1830.8Standard polar33892256
3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-oneCCC1=C(O)C(=O)CC1C1139.4Standard non polar33892256
3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-oneCCC1=C(O)C(=O)CC1C1131.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one,1TMS,isomer #1CCC1=C(O[Si](C)(C)C)C(=O)CC1C1304.1Semi standard non polar33892256
3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one,1TMS,isomer #2CCC1=C(O)C(O[Si](C)(C)C)=CC1C1355.9Semi standard non polar33892256
3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one,2TMS,isomer #1CCC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC1C1460.6Semi standard non polar33892256
3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one,2TMS,isomer #1CCC1=C(O[Si](C)(C)C)C(O[Si](C)(C)C)=CC1C1490.0Standard non polar33892256
3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one,1TBDMS,isomer #1CCC1=C(O[Si](C)(C)C(C)(C)C)C(=O)CC1C1543.4Semi standard non polar33892256
3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one,1TBDMS,isomer #2CCC1=C(O)C(O[Si](C)(C)C(C)(C)C)=CC1C1566.1Semi standard non polar33892256
3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one,2TBDMS,isomer #1CCC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC1C1919.1Semi standard non polar33892256
3-Ethyl-2-hydroxy-4-methyl-2-cyclopenten-1-one,2TBDMS,isomer #1CCC1=C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=CC1C1831.5Standard non polar33892256
Spectra
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
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 IDFDB015030
KNApSAcK IDNot Available
Chemspider ID460789
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound528698
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1036261
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .