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Showing metabocard for Isobutyl isobutyrate (HMDB0040252)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:47:18 UTC
Update Date2023-02-21 17:28:03 UTC
HMDB IDHMDB0040252
Secondary Accession Numbers
  • HMDB40252
Metabolite Identification
Common NameIsobutyl isobutyrate
DescriptionIsobutyl 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). Isobutyl isobutyrate is a grape skin, pineapple, and tropical tasting compound. Isobutyl isobutyrate has been detected, but not quantified in, several different foods, such as alcoholic beverages, fruits, roman camomiles (Chamaemelum nobile), and sweet bays (Laurus nobilis). This could make isobutyl isobutyrate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Isobutyl isobutyrate.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040252 (Isobutyl isobutyrate)

  Mrv0541 05061311432D          

 10  9  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    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
   -0.5230    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
    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
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for HMDB0040252 (Isobutyl isobutyrate)

HMDB0040252
     RDKit          3D
Isobutyl isobutyrate
 26 25  0  0  0  0  0  0  0  0999 V2000
    1.8414   -1.4756    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202    0.0236    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    0.3330    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    0.7860   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609    0.4970   -1.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507    0.6991   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    1.1763    0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    0.3953   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -1.0683   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    0.8066    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -1.6197   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412   -1.9830    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -1.9030    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    0.2977    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275    0.1802   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380   -0.2723    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    1.4049    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    0.5222   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    1.8673   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    0.9588   -1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682   -1.2474   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -1.3962   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -1.7203   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073    1.0584   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    1.7061    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   -0.0269    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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3D SDF for HMDB0040252 (Isobutyl isobutyrate)

  Mrv0541 05061311432D          

 10  9  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    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
   -0.5230    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
    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
  6  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040252

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)COC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3

> <INCHI_KEY>
RXGUIWHIADMCFC-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.119257023302954

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropyl 2-methylpropanoate

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
2.410373643

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.066072934222796

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.3584

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutyl isobutyrate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0040252 (Isobutyl isobutyrate)

HMDB0040252
     RDKit          3D
Isobutyl isobutyrate
 26 25  0  0  0  0  0  0  0  0999 V2000
    1.8414   -1.4756    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9202    0.0236    0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3929    0.3330    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    0.7860   -0.7124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1609    0.4970   -1.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507    0.6991   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7547    1.1763    0.8324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3313    0.3953   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5258   -1.0683   -1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3101    0.8066    0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0980   -1.6197   -0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6412   -1.9830    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8739   -1.9030    0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3698    0.2977    1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9275    0.1802   -0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380   -0.2723    1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304    1.4049    0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1464    0.5222   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462    1.8673   -0.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6351    0.9588   -1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5682   -1.2474   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198   -1.3962   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7634   -1.7203   -0.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3073    1.0584   -0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8588    1.7061    0.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   -0.0269    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for HMDB0040252 (Isobutyl 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      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.025  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.691   3.644   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.357   1.334   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    6                                                            
CONECT    3    7                                                            
CONECT    4    7                                                            
CONECT    5    6   10                                                       
CONECT    6    1    2    5                                                  
CONECT    7    3    4    8                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    5    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0040252 (Isobutyl isobutyrate)

COMPND    HMDB0040252
HETATM    1  C1  UNL     1       1.841  -1.476   0.219  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.920   0.024   0.509  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.393   0.333   0.718  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.477   0.786  -0.712  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.161   0.497  -1.103  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.951   0.699  -0.314  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.755   1.176   0.832  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.331   0.395  -0.726  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.526  -1.068  -1.058  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.310   0.807   0.353  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.098  -1.620  -0.845  1.00  0.00           H  
HETATM   12  H2  UNL     1       2.641  -1.983   0.820  1.00  0.00           H  
HETATM   13  H3  UNL     1       0.874  -1.903   0.506  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.370   0.298   1.414  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.928   0.180  -0.260  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.838  -0.272   1.524  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.530   1.405   0.962  1.00  0.00           H  
HETATM   18  H8  UNL     1       2.146   0.522  -1.554  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.646   1.867  -0.506  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.635   0.959  -1.645  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.568  -1.247  -2.160  1.00  0.00           H  
HETATM   22  H12 UNL     1      -3.520  -1.396  -0.672  1.00  0.00           H  
HETATM   23  H13 UNL     1      -1.763  -1.720  -0.610  1.00  0.00           H  
HETATM   24  H14 UNL     1      -4.307   1.058  -0.052  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.859   1.706   0.849  1.00  0.00           H  
HETATM   26  H16 UNL     1      -3.338  -0.027   1.087  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    3   15   16   17
CONECT    4    5   18   19
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   10   20
CONECT    9   21   22   23
CONECT   10   24   25   26
END
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SMILES for HMDB0040252 (Isobutyl isobutyrate)

CC(C)COC(=O)C(C)C
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INCHI for HMDB0040252 (Isobutyl isobutyrate)

InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Isobutyl isobutyric acidGenerator
2-Methyl-1-propyl 2-methylpropanoateHMDB
2-Methylpropyl 2-methylpropionateHMDB
2-Methylpropyl isobutyrateHMDB
FEMA 2189HMDB
Isobutyl 2-methylpropanoateHMDB
Isobutyl ester OF 2-methylpropanoic acidHMDB
Isobutyl isobutanoateHMDB
Isobutyl isobutyrateHMDB
Isobutylester kyseliny isomaselneHMDB
Isobutyric acid, isobutyl esterHMDB
Propanoic acid, 2-methyl-, 2-methylpropyl esterHMDB
2-Methylpropyl 2-methylpropionic acidGenerator
Chemical FormulaC8H16O2
Average Molecular Weight144.2114
Monoisotopic Molecular Weight144.115029756
IUPAC Name2-methylpropyl 2-methylpropanoate
Traditional Nameisobutyl isobutyrate
CAS Registry Number97-85-8
SMILES
CC(C)COC(=O)C(C)C
InChI Identifier
InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3
InChI KeyRXGUIWHIADMCFC-UHFFFAOYSA-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
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-81 °CNot Available
Boiling Point148.60 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1 mg/mL at 20 °CNot Available
LogP2.511 (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 IDFDB019969
KNApSAcK IDC00035117
Chemspider ID7073
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7351
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007601
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.. .