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Showing metabocard for 3-Heptyldihydro-5-methyl-2(3H)-furanone (HMDB0037813)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:04:20 UTC
Update Date2022-03-07 02:55:31 UTC
HMDB IDHMDB0037813
Secondary Accession Numbers
  • HMDB37813
Metabolite Identification
Common Name3-Heptyldihydro-5-methyl-2(3H)-furanone
Description3-Heptyldihydro-5-methyl-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. 3-Heptyldihydro-5-methyl-2(3H)-furanone is a creamy, green, and lactonic tasting compound. Based on a literature review very few articles have been published on 3-Heptyldihydro-5-methyl-2(3H)-furanone.
Structure
Data?1563863092
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037813 (3-Heptyldihydro-5-methyl-2(3H)-furanone)

  Mrv0541 05061310012D          

 14 14  0  0  0  0            999 V2000
   -3.2588    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687    4.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    3.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    4.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    5.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    5.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    5.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037813 (3-Heptyldihydro-5-methyl-2(3H)-furanone)

HMDB0037813
     RDKit          3D
3-Heptyldihydro-5-methyl-2(3H)-furanone
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.8911   -0.0641   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742    1.2340   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    1.0707    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435    0.2048    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.0424    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -0.8330    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -0.2493   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -1.0252   -1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -1.1663   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605    0.2244   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235    0.2403    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210    0.3838   -1.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   -0.1711   -2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.0352   -3.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -0.8394    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -0.4508   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572    0.1255   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    1.8375    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    1.7501   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    2.0673    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647    0.6499    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    0.7301   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -0.7880   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733    1.0543    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -0.3988    2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312   -1.8624    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -0.9109    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -0.1351   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    0.8026   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -1.9926   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -1.8482   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544   -1.4330    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    1.0159    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7359    0.9026   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3806   -0.7909    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8821    0.6579    1.4373 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
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13  8  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
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
M  END
Download

3D SDF for HMDB0037813 (3-Heptyldihydro-5-methyl-2(3H)-furanone)

  Mrv0541 05061310012D          

 14 14  0  0  0  0            999 V2000
   -3.2588    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8687    4.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1154    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0280    3.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4962    3.9977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0482    4.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7425    4.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8287    5.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2157    5.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6357    5.3252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  2  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037813

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC1CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-11-9-10(2)14-12(11)13/h10-11H,3-9H2,1-2H3

> <INCHI_KEY>
ZFKUTGNRVJOCIO-UHFFFAOYSA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.3019

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
24.302051591261222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-heptyl-5-methyloxolan-2-one

> <ALOGPS_LOGP>
4.14

> <JCHEM_LOGP>
3.7765245986666667

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.080878536098862

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.90740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-heptyl-5-methyloxolan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037813 (3-Heptyldihydro-5-methyl-2(3H)-furanone)

HMDB0037813
     RDKit          3D
3-Heptyldihydro-5-methyl-2(3H)-furanone
 36 36  0  0  0  0  0  0  0  0999 V2000
    4.8911   -0.0641   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2742    1.2340   -0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    1.0707    0.7390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0435    0.2048    0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    0.0424    1.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -0.8330    0.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7747   -0.2493   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033   -1.0252   -1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0277   -1.1663   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6605    0.2244   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235    0.2403    0.4111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7210    0.3838   -1.6335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   -0.1711   -2.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.0352   -3.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -0.8394    0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4291   -0.4508   -1.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9572    0.1255   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0753    1.8375    0.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8894    1.7501   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7592    2.0673    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5647    0.6499    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    0.7301   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180   -0.7880   -0.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5733    1.0543    1.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249   -0.3988    2.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2312   -1.8624    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9568   -0.9109    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092   -0.1351   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0448    0.8026   -0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5837   -1.9926   -1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8297   -1.8482   -0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7544   -1.4330    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    1.0159    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7359    0.9026   -0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3806   -0.7909    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8821    0.6579    1.4373 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
  9 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 13  8  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
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
  9 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 11 36  1  0
M  END
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PDB for HMDB0037813 (3-Heptyldihydro-5-methyl-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      -6.083   7.319   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.222   8.446   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.749   8.089   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.416   7.319   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.082   8.089   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.748   7.319   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.585   8.089   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.919   7.319   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.660   7.462   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.690   8.607   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.253   8.089   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.414   9.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.269  10.651   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       4.920   9.940   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2   10                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   11                                                       
CONECT    9   10   11                                                       
CONECT   10    2    9   14                                                  
CONECT   11    8    9   12                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0037813 (3-Heptyldihydro-5-methyl-2(3H)-furanone)

COMPND    HMDB0037813
HETATM    1  C1  UNL     1       4.891  -0.064  -0.693  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.274   1.234  -0.276  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.180   1.071   0.739  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.043   0.205   0.200  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.956   0.042   1.208  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.157  -0.833   0.696  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.775  -0.249  -0.521  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.903  -1.025  -1.121  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.028  -1.166  -0.136  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.660   0.224  -0.239  1.00  0.00           C  
HETATM   11  C11 UNL     1      -5.024   0.240   0.411  1.00  0.00           C  
HETATM   12  O1  UNL     1      -3.721   0.384  -1.634  1.00  0.00           O  
HETATM   13  C12 UNL     1      -2.568  -0.171  -2.172  1.00  0.00           C  
HETATM   14  O2  UNL     1      -2.093  -0.035  -3.325  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.880  -0.839   0.099  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.429  -0.451  -1.647  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.957   0.126  -0.959  1.00  0.00           H  
HETATM   18  H4  UNL     1       5.075   1.837   0.213  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.889   1.750  -1.179  1.00  0.00           H  
HETATM   20  H6  UNL     1       2.759   2.067   0.966  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.565   0.650   1.687  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.639   0.730  -0.713  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.418  -0.788  -0.095  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.573   1.054   1.513  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.325  -0.399   2.160  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.231  -1.862   0.477  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.957  -0.911   1.491  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.009  -0.135  -1.339  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.045   0.803  -0.292  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.584  -1.993  -1.552  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.830  -1.848  -0.548  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.754  -1.433   0.879  1.00  0.00           H  
HETATM   33  H19 UNL     1      -2.999   1.016   0.164  1.00  0.00           H  
HETATM   34  H20 UNL     1      -5.736   0.903  -0.108  1.00  0.00           H  
HETATM   35  H21 UNL     1      -5.381  -0.791   0.528  1.00  0.00           H  
HETATM   36  H22 UNL     1      -4.882   0.658   1.437  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   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   13   30
CONECT    9   10   31   32
CONECT   10   11   12   33
CONECT   11   34   35   36
CONECT   12   13
CONECT   13   14   14
END
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SMILES for HMDB0037813 (3-Heptyldihydro-5-methyl-2(3H)-furanone)

CCCCCCCC1CC(C)OC1=O
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INCHI for HMDB0037813 (3-Heptyldihydro-5-methyl-2(3H)-furanone)

InChI=1S/C12H22O2/c1-3-4-5-6-7-8-11-9-10(2)14-12(11)13/h10-11H,3-9H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-heptyldihydro-5-Methylfuran-2(3H)-oneHMDB
alpha-Heptyl-gamma-valerolactoneHMDB
FEMA 3350HMDB
2-Heptyl-4-methyl-g-butyrolactoneGenerator
2-Heptyl-4-methyl-γ-butyrolactoneGenerator
Chemical FormulaC12H22O2
Average Molecular Weight198.3019
Monoisotopic Molecular Weight198.161979948
IUPAC Name3-heptyl-5-methyloxolan-2-one
Traditional Name3-heptyl-5-methyloxolan-2-one
CAS Registry Number40923-64-6
SMILES
CCCCCCCC1CC(C)OC1=O
InChI Identifier
InChI=1S/C12H22O2/c1-3-4-5-6-7-8-11-9-10(2)14-12(11)13/h10-11H,3-9H2,1-2H3
InChI KeyZFKUTGNRVJOCIO-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 Point170.00 °C. @ 17.00 mm HgThe Good Scents Company Information System
Water Solubility48 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.496 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
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 IDFDB016958
KNApSAcK IDNot Available
Chemspider ID55840
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61990
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1025981
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.. .