Hmdb loader

Showing metabocard for cis-3-Hexenyl isobutyrate (HMDB0040213)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:45:02 UTC
Update Date2023-02-21 17:27:55 UTC
HMDB IDHMDB0040213
Secondary Accession Numbers
  • HMDB40213
Metabolite Identification
Common Namecis-3-Hexenyl isobutyrate
Descriptioncis-3-Hexenyl isobutyrate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). cis-3-Hexenyl isobutyrate is an apple, cut grass, and cut privet tasting compound. cis-3-Hexenyl isobutyrate has been detected, but not quantified in, herbs and spices. This could make cis-3-hexenyl isobutyrate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on cis-3-Hexenyl isobutyrate.
Structure
Data?1677000475
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040213 (cis-3-Hexenyl isobutyrate)


  Mrv0541 05061311422D          

 12 11  0  0  0  0            999 V2000
   -1.2375    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0040213 (cis-3-Hexenyl isobutyrate)

HMDB0040213
     RDKit          3D
cis-3-Hexenyl isobutyrate
 30 29  0  0  0  0  0  0  0  0999 V2000
    2.7593    1.4209    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    0.3467   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -0.9176   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -1.4174   -1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -0.7585   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -1.6638   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -1.1466   -0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    0.0488    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036    0.8189    0.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    0.4612    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -0.5852    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.8116    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    2.3299    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    1.8557   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    1.2749    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.1219    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866    0.8263   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578   -1.6550   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -2.4806   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537   -0.8019   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    0.2103   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -2.6629   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -1.7692    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    0.4322   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692   -1.5735    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425   -0.3862    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345   -0.6396    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    2.4318    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365    2.3374    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    1.7296    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

3D SDF for HMDB0040213 (cis-3-Hexenyl isobutyrate)


  Mrv0541 05061311422D          

 12 11  0  0  0  0            999 V2000
   -1.2375    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040213

> <DATABASE_NAME>
hmdb

> <SMILES>
CC\C=C/CCOC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5-

> <INCHI_KEY>
OSMAJVWUIUORGC-WAYWQWQTSA-N

> <FORMULA>
C10H18O2

> <MOLECULAR_WEIGHT>
170.2487

> <EXACT_MASS>
170.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
20.402691071562856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-hex-3-en-1-yl 2-methylpropanoate

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.017185155

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.066180206127131

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
50.80640000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-hex-3-en-1-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040213 (cis-3-Hexenyl isobutyrate)

HMDB0040213
     RDKit          3D
cis-3-Hexenyl isobutyrate
 30 29  0  0  0  0  0  0  0  0999 V2000
    2.7593    1.4209    0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7322    0.3467   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -0.9176   -0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3708   -1.4174   -1.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642   -0.7585   -1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0796   -1.6638   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2109   -1.1466   -0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6260    0.0488    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8036    0.8189    0.6373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0422    0.4612    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -0.5852    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.8116    0.6350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266    2.3299    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4525    1.8557   -0.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9607    1.2749    0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.1219    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6866    0.8263   -0.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578   -1.6550   -0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4118   -2.4806   -1.5663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537   -0.8019   -2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9274    0.2103   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -2.6629   -0.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5361   -1.7692    0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    0.4322   -1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6692   -1.5735    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9425   -0.3862    0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345   -0.6396    1.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3189    2.4318    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365    2.3374    0.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1791    1.7296    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END
Download

PDB for HMDB0040213 (cis-3-Hexenyl isobutyrate)

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      -2.310   5.954   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.025  -0.206   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.310   4.414   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.644   3.644   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.691   3.644   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.357   1.334   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    1    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7   12                                                       
CONECT    9    2    3   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
Download

3D PDB for HMDB0040213 (cis-3-Hexenyl isobutyrate)

COMPND    HMDB0040213
HETATM    1  C1  UNL     1       2.759   1.421   0.168  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.732   0.347  -0.020  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.455  -0.918  -0.627  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.371  -1.417  -1.129  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.064  -0.759  -1.203  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.080  -1.664  -0.409  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.211  -1.147  -0.404  1.00  0.00           O  
HETATM    8  C7  UNL     1      -1.626   0.049   0.101  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.804   0.819   0.637  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.042   0.461   0.028  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.865  -0.585   0.787  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.215   1.812   0.635  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.327   2.330   0.635  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.452   1.856  -0.799  1.00  0.00           H  
HETATM   15  H3  UNL     1       1.961   1.275   0.915  1.00  0.00           H  
HETATM   16  H4  UNL     1       4.139   0.122   1.044  1.00  0.00           H  
HETATM   17  H5  UNL     1       4.687   0.826  -0.459  1.00  0.00           H  
HETATM   18  H6  UNL     1       4.358  -1.655  -0.694  1.00  0.00           H  
HETATM   19  H7  UNL     1       2.412  -2.481  -1.566  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.654  -0.802  -2.260  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.927   0.210  -0.759  1.00  0.00           H  
HETATM   22  H10 UNL     1       0.062  -2.663  -0.883  1.00  0.00           H  
HETATM   23  H11 UNL     1       0.536  -1.769   0.594  1.00  0.00           H  
HETATM   24  H12 UNL     1      -3.433   0.432  -1.012  1.00  0.00           H  
HETATM   25  H13 UNL     1      -3.669  -1.574   0.311  1.00  0.00           H  
HETATM   26  H14 UNL     1      -4.942  -0.386   0.670  1.00  0.00           H  
HETATM   27  H15 UNL     1      -3.534  -0.640   1.842  1.00  0.00           H  
HETATM   28  H16 UNL     1      -2.319   2.432   0.348  1.00  0.00           H  
HETATM   29  H17 UNL     1      -4.137   2.337   0.309  1.00  0.00           H  
HETATM   30  H18 UNL     1      -3.179   1.730   1.753  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4    4   18
CONECT    4    5   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8
CONECT    8    9    9   10
CONECT   10   11   12   24
CONECT   11   25   26   27
CONECT   12   28   29   30
END
Download

SMILES for HMDB0040213 (cis-3-Hexenyl isobutyrate)

CC\C=C/CCOC(=O)C(C)C
Download

INCHI for HMDB0040213 (cis-3-Hexenyl isobutyrate)

InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5-
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
cis-3-Hexenyl isobutyric acidGenerator
FEMA 3929HMDB
3Z-Hexenyl isobutyric acidGenerator
Chemical FormulaC10H18O2
Average Molecular Weight170.2487
Monoisotopic Molecular Weight170.13067982
IUPAC Name(3Z)-hex-3-en-1-yl 2-methylpropanoate
Traditional Name(3Z)-hex-3-en-1-yl 2-methylpropanoate
CAS Registry Number41519-23-7
SMILES
CC\C=C/CCOC(=O)C(C)C
InChI Identifier
InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5-
InChI KeyOSMAJVWUIUORGC-WAYWQWQTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point80.00 °C. @ 30.00 mm HgThe Good Scents Company Information System
Water Solubility60.2 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.263 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.4 g/LALOGPS
logP3.31ALOGPS
logP3.02ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity50.81 m³·mol⁻¹ChemAxon
Polarizability20.4 ųChemAxon
Number of Rings0ChemAxon
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]+141.18931661259
DarkChem[M-H]-137.7331661259
DeepCCS[M+H]+144.15630932474
DeepCCS[M-H]-141.48730932474
DeepCCS[M-2H]-177.63230932474
DeepCCS[M+Na]+153.1730932474
AllCCS[M+H]+142.032859911
AllCCS[M+H-H2O]+138.132859911
AllCCS[M+NH4]+145.532859911
AllCCS[M+Na]+146.632859911
AllCCS[M-H]-143.732859911
AllCCS[M+Na-2H]-145.632859911
AllCCS[M+HCOO]-147.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
cis-3-Hexenyl isobutyrateCC\C=C/CCOC(=O)C(C)C1432.6Standard polar33892256
cis-3-Hexenyl isobutyrateCC\C=C/CCOC(=O)C(C)C1109.8Standard non polar33892256
cis-3-Hexenyl isobutyrateCC\C=C/CCOC(=O)C(C)C1159.6Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - cis-3-Hexenyl isobutyrate EI-B (Non-derivatized)splash10-00l6-9000000000-3c37790c710a424b92992017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - cis-3-Hexenyl isobutyrate EI-B (Non-derivatized)splash10-00l6-9000000000-3c37790c710a424b92992018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-3-Hexenyl isobutyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00xr-9000000000-00985161112e0f5ce4ec2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-3-Hexenyl isobutyrate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - cis-3-Hexenyl isobutyrate 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 - cis-3-Hexenyl isobutyrate 10V, Positive-QTOFsplash10-00di-6900000000-18a9cd7912b38d93ffc82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl isobutyrate 20V, Positive-QTOFsplash10-0089-9100000000-fcbc58f05ce26e8229d92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl isobutyrate 40V, Positive-QTOFsplash10-0596-9000000000-5252516b92274ad7e6dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl isobutyrate 10V, Negative-QTOFsplash10-014i-4900000000-bb9397158e0bee00d93b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl isobutyrate 20V, Negative-QTOFsplash10-00kr-9200000000-6deb45e47fefc06f76d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl isobutyrate 40V, Negative-QTOFsplash10-000i-9000000000-c3dfcfe3192c7b77f4dd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl isobutyrate 10V, Negative-QTOFsplash10-014i-3900000000-3b43039c9c949f4fef2a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl isobutyrate 20V, Negative-QTOFsplash10-000i-9000000000-6e65c58135750bac3a422021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl isobutyrate 40V, Negative-QTOFsplash10-00ri-9000000000-845bddbd8a040dc719de2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl isobutyrate 10V, Positive-QTOFsplash10-05al-9000000000-b42df0916f9eb60966102021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl isobutyrate 20V, Positive-QTOFsplash10-05fu-9000000000-200ab6aea776128e4b272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - cis-3-Hexenyl isobutyrate 40V, Positive-QTOFsplash10-0a4i-9000000000-5ba2b83d57135f364ab52021-09-22Wishart 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 IDFDB019925
KNApSAcK IDC00053078
Chemspider ID4509411
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5352539
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1005361
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.. .