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Showing metabocard for Dihydro-5-(2-octenyl)-2(3H)-furanone (HMDB0030867)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:39:30 UTC
Update Date2023-02-21 17:19:43 UTC
HMDB IDHMDB0030867
Secondary Accession Numbers
  • HMDB30867
Metabolite Identification
Common NameDihydro-5-(2-octenyl)-2(3H)-furanone
DescriptionDihydro-5-(2-octenyl)-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. Dihydro-5-(2-octenyl)-2(3H)-furanone is a fatty, fruity, and soap tasting compound. Dihydro-5-(2-octenyl)-2(3H)-furanone has been detected, but not quantified in, milk and milk products. This could make dihydro-5-(2-octenyl)-2(3H)-furanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Dihydro-5-(2-octenyl)-2(3H)-furanone.
Structure
Data?1676999983
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030867 (Dihydro-5-(2-octenyl)-2(3H)-furanone)


  Mrv0541 05061305332D          

 14 14  0  0  0  0            999 V2000
   -5.6923    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9778    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167    0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    1.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    1.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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  2  0  0  0  0
  8  7  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 10  1  0  0  0  0
 13 12  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 HMDB0030867 (Dihydro-5-(2-octenyl)-2(3H)-furanone)

HMDB0030867
     RDKit          3D
Dihydro-5-(2-octenyl)-2(3H)-furanone
 34 34  0  0  0  0  0  0  0  0999 V2000
    4.2374   -0.7446   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079    0.1405   -1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    0.9539   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    0.0987    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -0.7792    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    0.0045    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -0.0793    1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    0.7398    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -0.0718    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -0.9953   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -0.9779   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855    0.4424   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5290    1.1620   -1.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636    0.8141    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -0.8004   -2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -0.3692   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -1.7768   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -0.4317   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    0.9022   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    1.6370   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    1.6186   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    0.6810    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -0.6027    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   -1.3641    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -1.4752   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    0.6782   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.7414    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    1.3963    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.4338    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -0.6323    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265   -1.9914    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -0.5185   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462   -1.5872    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019   -1.2915   -1.5922 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  9  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
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
M  END
Download

3D SDF for HMDB0030867 (Dihydro-5-(2-octenyl)-2(3H)-furanone)


  Mrv0541 05061305332D          

 14 14  0  0  0  0            999 V2000
   -5.6923    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9778    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2633    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5489    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1199    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6910    1.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9167    0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    1.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292    0.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1497    1.0818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    1.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  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  2  0  0  0  0
  8  7  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 10  1  0  0  0  0
 13 12  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030867

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C\CC1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h6-7,11H,2-5,8-10H2,1H3/b7-6+

> <INCHI_KEY>
QFXOXDSHNXAFEY-VOTSOKGWSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.65588626038384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2E)-oct-2-en-1-yl]oxolan-2-one

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
3.394139058666666

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.043233237063442

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
57.97350000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2E)-oct-2-en-1-yl]oxolan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0030867 (Dihydro-5-(2-octenyl)-2(3H)-furanone)

HMDB0030867
     RDKit          3D
Dihydro-5-(2-octenyl)-2(3H)-furanone
 34 34  0  0  0  0  0  0  0  0999 V2000
    4.2374   -0.7446   -1.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0079    0.1405   -1.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934    0.9539   -0.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    0.0987    0.8179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5861   -0.7792    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483    0.0045    0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6438   -0.0793    1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492    0.7398    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -0.0718    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9832   -0.9953   -0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4091   -0.9779   -0.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855    0.4424   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5290    1.1620   -1.0717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636    0.8141    0.8588 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6355   -0.8004   -2.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -0.3692   -0.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944   -1.7768   -1.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0961   -0.4317   -1.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1684    0.9022   -2.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7650    1.6370   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    1.6186   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329    0.6810    1.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852   -0.6027    0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5194   -1.3641    1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7097   -1.4752   -0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2308    0.6782   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5652   -0.7414    2.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9848    1.3963    2.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    1.4338    0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2914   -0.6323    2.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6265   -1.9914    0.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248   -0.5185   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0462   -1.5872    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019   -1.2915   -1.5922 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  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14  9  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
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 10 32  1  0
 11 33  1  0
 11 34  1  0
M  END
Download

PDB for HMDB0030867 (Dihydro-5-(2-octenyl)-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     -10.626   2.376   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.292   3.146   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.958   2.376   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.625   3.146   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.291   2.376   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.957   3.146   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.624   2.376   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.290   3.146   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.205   0.845   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.711   0.525   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.044   2.376   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.481   1.858   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.013   2.019   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       1.451   3.003   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    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    9   12                                                       
CONECT   11    8    9   14                                                  
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
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 HMDB0030867 (Dihydro-5-(2-octenyl)-2(3H)-furanone)

COMPND    HMDB0030867
HETATM    1  C1  UNL     1       4.237  -0.745  -1.669  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.008   0.140  -1.676  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.893   0.954  -0.409  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.801   0.099   0.818  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.586  -0.779   0.718  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.348   0.005   0.603  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.644  -0.079   1.496  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.849   0.740   1.308  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.105  -0.072   1.172  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.983  -0.995  -0.035  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.409  -0.978  -0.554  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.786   0.442  -0.325  1.00  0.00           C  
HETATM   13  O1  UNL     1      -5.529   1.162  -1.072  1.00  0.00           O  
HETATM   14  O2  UNL     1      -4.164   0.814   0.859  1.00  0.00           O  
HETATM   15  H1  UNL     1       4.635  -0.800  -2.698  1.00  0.00           H  
HETATM   16  H2  UNL     1       5.022  -0.369  -0.983  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.994  -1.777  -1.318  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.096  -0.432  -1.837  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.168   0.902  -2.497  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.765   1.637  -0.282  1.00  0.00           H  
HETATM   21  H7  UNL     1       2.010   1.619  -0.539  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.833   0.681   1.754  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.685  -0.603   0.776  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.519  -1.364   1.676  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.710  -1.475  -0.142  1.00  0.00           H  
HETATM   26  H12 UNL     1       0.231   0.678  -0.237  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.565  -0.741   2.350  1.00  0.00           H  
HETATM   28  H14 UNL     1      -1.985   1.396   2.203  1.00  0.00           H  
HETATM   29  H15 UNL     1      -1.735   1.434   0.449  1.00  0.00           H  
HETATM   30  H16 UNL     1      -3.291  -0.632   2.107  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.626  -1.991   0.220  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.325  -0.518  -0.790  1.00  0.00           H  
HETATM   33  H19 UNL     1      -5.046  -1.587   0.147  1.00  0.00           H  
HETATM   34  H20 UNL     1      -4.502  -1.292  -1.592  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    7   26
CONECT    7    8   27
CONECT    8    9   28   29
CONECT    9   10   14   30
CONECT   10   11   31   32
CONECT   11   12   33   34
CONECT   12   13   13   14
END
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SMILES for HMDB0030867 (Dihydro-5-(2-octenyl)-2(3H)-furanone)

CCCCC\C=C\CC1CCC(=O)O1
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INCHI for HMDB0030867 (Dihydro-5-(2-octenyl)-2(3H)-furanone)

InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h6-7,11H,2-5,8-10H2,1H3/b7-6+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-(2-Octenyl)tetrahydrofuran-2-oneHMDB
6-Dodecen-4-olideHMDB
6-dodeceno-laquo gammaraquo -LactoneHMDB
6-Dodecenyl-laquo gammaraquo -lactoneHMDB
Chemical FormulaC12H20O2
Average Molecular Weight196.286
Monoisotopic Molecular Weight196.146329884
IUPAC Name5-[(2E)-oct-2-en-1-yl]oxolan-2-one
Traditional Name5-[(2E)-oct-2-en-1-yl]oxolan-2-one
CAS Registry Number15456-69-6
SMILES
CCCCC\C=C\CC1CCC(=O)O1
InChI Identifier
InChI=1S/C12H20O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h6-7,11H,2-5,8-10H2,1H3/b7-6+
InChI KeyQFXOXDSHNXAFEY-VOTSOKGWSA-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 locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility64.91 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.017 g/LALOGPS
logP4.23ALOGPS
logP3.39ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity57.97 m³·mol⁻¹ChemAxon
Polarizability23.66 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]+149.79231661259
DarkChem[M-H]-146.70831661259
DeepCCS[M+H]+151.99730932474
DeepCCS[M-H]-147.97730932474
DeepCCS[M-2H]-185.61330932474
DeepCCS[M+Na]+161.21430932474
AllCCS[M+H]+149.632859911
AllCCS[M+H-H2O]+145.632859911
AllCCS[M+NH4]+153.332859911
AllCCS[M+Na]+154.432859911
AllCCS[M-H]-153.832859911
AllCCS[M+Na-2H]-154.832859911
AllCCS[M+HCOO]-156.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dihydro-5-(2-octenyl)-2(3H)-furanoneCCCCC\C=C\CC1CCC(=O)O12410.2Standard polar33892256
Dihydro-5-(2-octenyl)-2(3H)-furanoneCCCCC\C=C\CC1CCC(=O)O11588.1Standard non polar33892256
Dihydro-5-(2-octenyl)-2(3H)-furanoneCCCCC\C=C\CC1CCC(=O)O11681.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0bta-9600000000-547eeca455ec1144c7952017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Dihydro-5-(2-octenyl)-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 - Dihydro-5-(2-octenyl)-2(3H)-furanone 10V, Positive-QTOFsplash10-0002-0900000000-8465ed71ed5f16cafe452016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 20V, Positive-QTOFsplash10-000b-8900000000-f1c0db0381f579ec9f3e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 40V, Positive-QTOFsplash10-0006-9000000000-2979bab4efd30bcf59702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 10V, Negative-QTOFsplash10-0002-0900000000-9bc4df0a3eec1858c2602016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 20V, Negative-QTOFsplash10-0f6t-3900000000-43b97b433e9bcb7d0cf22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 40V, Negative-QTOFsplash10-0006-9100000000-77065d8dea101d11acfb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 10V, Negative-QTOFsplash10-0002-0900000000-ef43b29361591e9067152021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 20V, Negative-QTOFsplash10-0002-4900000000-a05f06285a08dfbb7f092021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 40V, Negative-QTOFsplash10-0apm-9200000000-2642e5c1de10a1f217822021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 10V, Positive-QTOFsplash10-0aov-9300000000-71ea87e5047ff086c2472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 20V, Positive-QTOFsplash10-0aou-9200000000-d6c73a708b7e50f125a52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydro-5-(2-octenyl)-2(3H)-furanone 40V, Positive-QTOFsplash10-0a4l-9100000000-9c8446a594178c3736172021-09-22Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB002827
KNApSAcK IDNot Available
Chemspider ID4723585
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5853952
PDB IDNot Available
ChEBI ID172045
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1118951
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.. .