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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
PropertyValueSource
Water Solubility0.022 g/LALOGPS
logP4.14ALOGPS
logP3.78ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity56.91 m³·mol⁻¹ChemAxon
Polarizability24.3 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]+148.91331661259
DarkChem[M-H]-147.08231661259
DeepCCS[M+H]+147.11430932474
DeepCCS[M-H]-143.08730932474
DeepCCS[M-2H]-180.0230932474
DeepCCS[M+Na]+155.92130932474
AllCCS[M+H]+150.532859911
AllCCS[M+H-H2O]+146.632859911
AllCCS[M+NH4]+154.132859911
AllCCS[M+Na]+155.232859911
AllCCS[M-H]-154.932859911
AllCCS[M+Na-2H]-155.932859911
AllCCS[M+HCOO]-157.232859911

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, 2022.7.75 minutes32390414
Predicted by Siyang on May 30, 202220.0083 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.49 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2719.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid665.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid247.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid409.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid451.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid873.9 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 Acid896.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)124.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1712.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid557.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1777.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid594.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid511.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate631.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA594.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water11.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Heptyldihydro-5-methyl-2(3H)-furanoneCCCCCCCC1CC(C)OC1=O2221.7Standard polar33892256
3-Heptyldihydro-5-methyl-2(3H)-furanoneCCCCCCCC1CC(C)OC1=O1554.0Standard non polar33892256
3-Heptyldihydro-5-methyl-2(3H)-furanoneCCCCCCCC1CC(C)OC1=O1600.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bu0-9300000000-c04a673e83fd13854a1b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Heptyldihydro-5-methyl-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 - 3-Heptyldihydro-5-methyl-2(3H)-furanone 10V, Positive-QTOFsplash10-0002-1900000000-7a0439f36cf7bb0d6ecf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 20V, Positive-QTOFsplash10-0002-6900000000-b38e09c449f755bfaf112016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 40V, Positive-QTOFsplash10-052f-9100000000-bb83e2c6247d3cc92f872016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 10V, Negative-QTOFsplash10-0002-0900000000-a46565c2ff1858f22cf52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 20V, Negative-QTOFsplash10-0f6t-1900000000-aa695236b49a575ef8182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 40V, Negative-QTOFsplash10-0umu-8900000000-cc14b7d2d103bc9e8aa12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 10V, Positive-QTOFsplash10-0a4m-9400000000-dd1f0e9492869330747b2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 20V, Positive-QTOFsplash10-052f-9400000000-a31b55f1acec58cd6a402021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 40V, Positive-QTOFsplash10-052f-9100000000-221176ae812829418ec72021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 10V, Negative-QTOFsplash10-0002-0900000000-e1c4c7edfac216993e062021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 20V, Negative-QTOFsplash10-0002-2900000000-7306d4749114ada23ab72021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Heptyldihydro-5-methyl-2(3H)-furanone 40V, Negative-QTOFsplash10-0092-5900000000-5e0e66d35f39f1161e762021-09-25Wishart 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 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.. .