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Showing metabocard for 5,5-Dibutyl-4,5-dihydro-2(3H)furanone (HMDB0036182)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:14:33 UTC
Update Date2023-02-21 17:25:11 UTC
HMDB IDHMDB0036182
Secondary Accession Numbers
  • HMDB36182
Metabolite Identification
Common Name5,5-Dibutyl-4,5-dihydro-2(3H)furanone
Description5,5-Dibutyl-4,5-dihydro-2(3H)furanone belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom. 5,5-Dibutyl-4,5-dihydro-2(3H)furanone is a butter, coconut, and oily tasting compound. Based on a literature review a significant number of articles have been published on 5,5-Dibutyl-4,5-dihydro-2(3H)furanone.
Structure
Data?1677000311
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036182 (5,5-Dibutyl-4,5-dihydro-2(3H)furanone)


  Mrv0541 05061308552D          

 14 14  0  0  0  0            999 V2000
    1.1619    3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    3.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    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
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036182 (5,5-Dibutyl-4,5-dihydro-2(3H)furanone)

HMDB0036182
     RDKit          3D
5,5-Dibutyl-4,5-dihydro-2(3H)furanone
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.1417    2.0223   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    0.9956    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316   -0.2305    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    0.2573    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -0.7728   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -0.1915   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    0.3919    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993    0.9425    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    2.0123   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -2.0408    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -3.0585   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -2.4852   -1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -3.0525   -2.9088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -1.1700   -1.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292    2.6875   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975    2.6070    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291    1.4773   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    1.4268    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759    0.7064    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -0.6369   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -1.0071    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    0.8542    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    1.0119   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216    0.6125   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859   -0.9492   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487   -0.2840    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    1.2749    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435    1.2997    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.0756    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726    2.6924   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    2.5607   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    1.5464   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -2.0888    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -2.3254    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -4.0487   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705   -3.1133   -0.5552 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
M  END
Download

3D SDF for HMDB0036182 (5,5-Dibutyl-4,5-dihydro-2(3H)furanone)


  Mrv0541 05061308552D          

 14 14  0  0  0  0            999 V2000
    1.1619    3.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1503    1.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4169    3.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3433    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649    2.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7912    1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1198    1.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0157    1.7274    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
   -0.3297   -0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036182

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1(CCCC)CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-3-5-8-12(9-6-4-2)10-7-11(13)14-12/h3-10H2,1-2H3

> <INCHI_KEY>
KZEKELDMLDBVFV-UHFFFAOYSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.028514979862578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,5-dibutyloxolan-2-one

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.670022448666666

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0514614159187134

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.81710000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,5-dibutyloxolan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036182 (5,5-Dibutyl-4,5-dihydro-2(3H)furanone)

HMDB0036182
     RDKit          3D
5,5-Dibutyl-4,5-dihydro-2(3H)furanone
 36 36  0  0  0  0  0  0  0  0999 V2000
    3.1417    2.0223   -0.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2295    0.9956    0.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316   -0.2305    0.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0382    0.2573    0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0615   -0.7728   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -0.1915   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    0.3919    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2993    0.9425    0.4294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2247    2.0123   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384   -2.0408    0.4813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3857   -3.0585   -0.5184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582   -2.4852   -1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832   -3.0525   -2.9088 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241   -1.1700   -1.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0292    2.6875   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975    2.6070    0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0291    1.4773   -1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7807    1.4268    1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2759    0.7064    1.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -0.6369   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417   -1.0071    1.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    0.8542    1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1066    1.0119   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2216    0.6125   -1.2123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9859   -0.9492   -0.8766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0487   -0.2840    1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3427    1.2749    1.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7435    1.2997    1.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9081    0.0756    0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3726    2.6924   -0.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1880    2.5607   -0.6289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9969    1.5464   -1.5831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3508   -2.0888    1.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -2.3254    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0538   -4.0487   -0.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4705   -3.1133   -0.5552 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 10 34  1  0
 11 35  1  0
 11 36  1  0
M  END
Download

PDB for HMDB0036182 (5,5-Dibutyl-4,5-dihydro-2(3H)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       2.169   7.298   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.014   3.728   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.645   5.834   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.507   4.049   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.614   4.689   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.477   2.904   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.090   3.224   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.029   3.224   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.615  -1.536   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    9                                                       
CONECT    7   10   11                                                       
CONECT    8    5   12                                                       
CONECT    9    6   12                                                       
CONECT   10    7   12                                                       
CONECT   11    7   13   14                                                  
CONECT   12    8    9   10   14                                             
CONECT   13   11                                                            
CONECT   14   11   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0036182 (5,5-Dibutyl-4,5-dihydro-2(3H)furanone)

COMPND    HMDB0036182
HETATM    1  C1  UNL     1       3.142   2.022  -0.173  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.230   0.996   0.932  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.432  -0.231   0.454  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.038   0.257   0.233  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.062  -0.773  -0.257  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.296  -0.191  -0.448  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.928   0.392   0.769  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.299   0.943   0.429  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.225   2.012  -0.610  1.00  0.00           C  
HETATM   10  C10 UNL     1       0.138  -2.041   0.481  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.386  -3.058  -0.518  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.158  -2.485  -1.795  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.283  -3.053  -2.909  1.00  0.00           O  
HETATM   14  O2  UNL     1       0.524  -1.170  -1.562  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.029   2.688  -0.161  1.00  0.00           H  
HETATM   16  H2  UNL     1       2.197   2.607   0.015  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.029   1.477  -1.124  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.781   1.427   1.829  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.276   0.706   1.163  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.895  -0.637  -0.465  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.542  -1.007   1.240  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.648   0.854   1.084  1.00  0.00           H  
HETATM   23  H9  UNL     1       1.107   1.012  -0.610  1.00  0.00           H  
HETATM   24  H10 UNL     1      -1.222   0.613  -1.212  1.00  0.00           H  
HETATM   25  H11 UNL     1      -1.986  -0.949  -0.877  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.049  -0.284   1.609  1.00  0.00           H  
HETATM   27  H13 UNL     1      -1.343   1.275   1.148  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.743   1.300   1.386  1.00  0.00           H  
HETATM   29  H15 UNL     1      -3.908   0.076   0.081  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.373   2.692  -0.343  1.00  0.00           H  
HETATM   31  H17 UNL     1      -4.188   2.561  -0.629  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.997   1.546  -1.583  1.00  0.00           H  
HETATM   33  H19 UNL     1      -0.351  -2.089   1.448  1.00  0.00           H  
HETATM   34  H20 UNL     1       1.200  -2.325   0.627  1.00  0.00           H  
HETATM   35  H21 UNL     1       0.054  -4.049  -0.392  1.00  0.00           H  
HETATM   36  H22 UNL     1      -1.471  -3.113  -0.555  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   10   14
CONECT    6    7   24   25
CONECT    7    8   26   27
CONECT    8    9   28   29
CONECT    9   30   31   32
CONECT   10   11   33   34
CONECT   11   12   35   36
CONECT   12   13   13   14
END
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SMILES for HMDB0036182 (5,5-Dibutyl-4,5-dihydro-2(3H)furanone)

CCCCC1(CCCC)CCC(=O)O1
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INCHI for HMDB0036182 (5,5-Dibutyl-4,5-dihydro-2(3H)furanone)

InChI=1S/C12H22O2/c1-3-5-8-12(9-6-4-2)10-7-11(13)14-12/h3-10H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4,4-Dibutyl-4-hydroxybutyric acid gamma-lactoneHMDB
4,4-Dibutyl-g-butyrolactoneHMDB, Generator
4,4-Dibutyl-gamma-butyrolactoneHMDB
4-Butyl-4-hydroxyoctanoic acid lactoneHMDB
5,5-dibutyldihydro-2(3H)-FuranoneHMDB
5,5-Dibutyldihydrofuran-2(3H)-oneHMDB
DibutylbutyrolactoneHMDB
FEMA 2372HMDB
4,4-Dibutyl-γ-butyrolactoneGenerator
Chemical FormulaC12H22O2
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
IUPAC Name5,5-dibutyloxolan-2-one
Traditional Name5,5-dibutyloxolan-2-one
CAS Registry Number7774-47-2
SMILES
CCCCC1(CCCC)CCC(=O)O1
InChI Identifier
InChI=1S/C12H22O2/c1-3-5-8-12(9-6-4-2)10-7-11(13)14-12/h3-10H2,1-2H3
InChI KeyKZEKELDMLDBVFV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as gamma butyrolactones. Gamma butyrolactones are compounds containing a gamma butyrolactone moiety, which consists of an aliphatic five-member ring with four carbon atoms, one oxygen atom, and bears a ketone group on the carbon adjacent to the oxygen atom.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactones
Sub ClassGamma butyrolactones
Direct ParentGamma butyrolactones
Alternative Parents
Substituents
  • Gamma butyrolactone
  • Tetrahydrofuran
  • Carboxylic acid ester
  • Oxacycle
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • 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
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point279.00 to 280.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility44.73 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.460The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.026 g/LALOGPS
logP4.05ALOGPS
logP3.67ChemAxon
logS-3.9ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.82 m³·mol⁻¹ChemAxon
Polarizability24.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+147.48231661259
DarkChem[M-H]-143.04731661259
DeepCCS[M+H]+154.40730932474
DeepCCS[M-H]-150.38730932474
DeepCCS[M-2H]-187.86930932474
DeepCCS[M+Na]+163.47130932474
AllCCS[M+H]+149.932859911
AllCCS[M+H-H2O]+146.032859911
AllCCS[M+NH4]+153.632859911
AllCCS[M+Na]+154.632859911
AllCCS[M-H]-153.532859911
AllCCS[M+Na-2H]-154.632859911
AllCCS[M+HCOO]-155.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5,5-Dibutyl-4,5-dihydro-2(3H)furanoneCCCCC1(CCCC)CCC(=O)O12217.7Standard polar33892256
5,5-Dibutyl-4,5-dihydro-2(3H)furanoneCCCCC1(CCCC)CCC(=O)O11524.7Standard non polar33892256
5,5-Dibutyl-4,5-dihydro-2(3H)furanoneCCCCC1(CCCC)CCC(=O)O11526.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9700000000-d70e5de368a4a2fe430b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)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 - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 10V, Positive-QTOFsplash10-0002-0900000000-adc878eb696f1cec28d22016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 20V, Positive-QTOFsplash10-000g-3900000000-82b880c9635cd0ecef252016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 40V, Positive-QTOFsplash10-0006-9100000000-0d5459f93b55e17dea152016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 10V, Negative-QTOFsplash10-0002-0900000000-f813ba4b8f32883c5d752016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 20V, Negative-QTOFsplash10-0f6t-0900000000-d60148caff30003339a92016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 40V, Negative-QTOFsplash10-0006-9500000000-dfca0b45b8a9790e47272016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 10V, Negative-QTOFsplash10-0002-0900000000-e1c4c7edfac216993e062021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 20V, Negative-QTOFsplash10-0002-0900000000-b538b0f4b13c01be79732021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 40V, Negative-QTOFsplash10-00di-4900000000-943e6bc5cbfcc6556ad82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 10V, Positive-QTOFsplash10-0002-1900000000-e8b37783c052176130ea2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 20V, Positive-QTOFsplash10-007k-8900000000-125119343c38cf30e9692021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5,5-Dibutyl-4,5-dihydro-2(3H)furanone 40V, Positive-QTOFsplash10-0006-9300000000-5be6a32b8601f01be15b2021-09-25Wishart 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
  • 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 IDFDB015036
KNApSAcK IDNot Available
Chemspider ID8783403
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10608036
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1018671
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.. .