Showing metabocard for Isobutyl acetate (MMDBc0007230)

Plant
Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 00:29:39 UTC
Update Date2022-08-31 06:26:54 UTC
Metabolite IDMMDBc0007230
Metabolite Identification
Common NameIsobutyl acetate
Description2-Methylpropyl acetate, also known as isobutyl acetate, 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). The acetate ester of isobutanol. 2-Methylpropyl acetate is a sweet, apple, and banana tasting compound. 2-Methylpropyl acetate has been detected, but not quantified, in several different foods, such as rosemaries, figs, pineapples, cocoa beans, and asian pears.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x0000560be1be8f78>


  Mrv1652303202019002D          

  8  7  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x0000560be1be8f78>

HMDB0031246
     RDKit          3D
2-Methylpropyl acetate
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.5353    0.1620   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -0.4759   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104   -1.7443   -0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.2369    0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -0.5025    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    0.3618    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    1.2074   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -0.5608    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609   -0.2463   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -0.1151    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    1.2611   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -1.2108   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -1.0907    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741    1.0388    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080    2.1989   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272    1.3176   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    0.6717   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914   -0.2623    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888   -1.6118    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -0.6358   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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3D SDF for #<Metabolite:0x0000560be1be8f78>


  Mrv1652303202019002D          

  8  7  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007230

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3

> <INCHI_KEY>
GJRQTCIYDGXPES-UHFFFAOYSA-N

> <FORMULA>
C6H12O2

> <MOLECULAR_WEIGHT>
116.1583

> <EXACT_MASS>
116.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
13.110114105919525

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpropyl acetate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.166851517666667

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.994378543053144

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
31.157000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isobutyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x0000560be1be8f78>

HMDB0031246
     RDKit          3D
2-Methylpropyl acetate
 20 19  0  0  0  0  0  0  0  0999 V2000
    3.5353    0.1620   -0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2245   -0.4759   -0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104   -1.7443   -0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0474    0.2369    0.0607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1310   -0.5025    0.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3464    0.3618    0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5910    1.2074   -0.7951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -0.5608    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9609   -0.2463   -1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2056   -0.1151    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    1.2611   -0.4154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3498   -1.2108   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0207   -1.0907    1.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2741    1.0388    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0080    2.1989   -0.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272    1.3176   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2833    0.6717   -1.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0914   -0.2623    1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888   -1.6118    0.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1991   -0.6358   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  5 13  1  0
  6 14  1  0
  7 15  1  0
  7 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END
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PDB for #<Metabolite:0x0000560be1be8f78>

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.104   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.231  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.897  -2.874   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       0.564  -0.564   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    5    8                                                       
CONECT    5    1    2    4                                                  
CONECT    6    3    7    8                                                  
CONECT    7    6                                                            
CONECT    8    4    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for #<Metabolite:0x0000560be1be8f78>

COMPND    HMDB0031246
HETATM    1  C1  UNL     1       3.535   0.162  -0.345  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.224  -0.476  -0.102  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.210  -1.744  -0.046  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.047   0.237   0.061  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.131  -0.503   0.286  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.346   0.362   0.449  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.591   1.207  -0.795  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.525  -0.561   0.713  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.961  -0.246  -1.300  1.00  0.00           H  
HETATM   10  H2  UNL     1       4.206  -0.115   0.519  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.452   1.261  -0.415  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.350  -1.211  -0.555  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.021  -1.091   1.226  1.00  0.00           H  
HETATM   14  H6  UNL     1      -1.274   1.039   1.327  1.00  0.00           H  
HETATM   15  H7  UNL     1      -2.008   2.199  -0.554  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.627   1.318  -1.328  1.00  0.00           H  
HETATM   17  H9  UNL     1      -2.283   0.672  -1.502  1.00  0.00           H  
HETATM   18  H10 UNL     1      -3.091  -0.262   1.624  1.00  0.00           H  
HETATM   19  H11 UNL     1      -2.189  -1.612   0.911  1.00  0.00           H  
HETATM   20  H12 UNL     1      -3.199  -0.636  -0.172  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   12   13
CONECT    6    7    8   14
CONECT    7   15   16   17
CONECT    8   18   19   20
END
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SMILES for #<Metabolite:0x0000560be1be8f78>

CC(C)COC(C)=O
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INCHI for #<Metabolite:0x0000560be1be8f78>

InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
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Synonyms
ValueSource
2-Methyl-1-propyl acetateChEBI
2-Methylpropyl ethanoateChEBI
Acetate d'isobutyleChEBI
Acetic acid, 2-methylpropyl esterChEBI
Acetic acid, isobutyl esterChEBI
beta-Methylpropyl ethanoateChEBI
EssigsaeureisobutylesterChEBI
I-butyl acetateChEBI
Isobutyl ethanoateChEBI
IsobutylacetatChEBI
IsobutylazetatChEBI
2-Methyl-1-propyl acetic acidGenerator
2-Methylpropyl ethanoic acidGenerator
Acetic acid d'isobutyleGenerator
Acetate, 2-methylpropyl esterGenerator
Acetate, isobutyl esterGenerator
b-Methylpropyl ethanoateGenerator
b-Methylpropyl ethanoic acidGenerator
beta-Methylpropyl ethanoic acidGenerator
Β-methylpropyl ethanoateGenerator
Β-methylpropyl ethanoic acidGenerator
I-butyl acetic acidGenerator
Isobutyl ethanoic acidGenerator
2-Methylpropyl acetic acidGenerator
2-Methyl-1-propanol, acetateHMDB
2-Methylpropyl acetate, 9ciHMDB
beta -Methylpropyl ethanoateHMDB
FEMA 2175HMDB
Isobutyl acetateHMDB
Isobutyl acetate FCCHMDB
Isobutyl acetate, 8ciHMDB
Isobutylester kyseliny octoveHMDB
Isobutyl acetic acidGenerator
IsobutylacetateMeSH
Molecular FormulaC6H12O2
Average Mass116.1583
Monoisotopic Mass116.083729628
IUPAC Name2-methylpropyl acetate
Traditional Nameisobutyl acetate
CAS Registry NumberNot Available
SMILES
CC(C)COC(C)=O
InChI Identifier
InChI=1S/C6H12O2/c1-5(2)4-8-6(3)7/h5H,4H2,1-3H3
InChI KeyGJRQTCIYDGXPES-UHFFFAOYSA-N