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Showing metabocard for Isopropyl 2-methylpropanoate (HMDB0038227)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:30:35 UTC
Update Date2023-02-21 17:26:24 UTC
HMDB IDHMDB0038227
Secondary Accession Numbers
  • HMDB38227
Metabolite Identification
Common NameIsopropyl 2-methylpropanoate
DescriptionIsopropyl 2-methylpropanoate 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). Isopropyl 2-methylpropanoate is a sweet, citrus, and fruity tasting compound. Isopropyl 2-methylpropanoate has been detected, but not quantified in, pineapples (Ananas comosus). This could make isopropyl 2-methylpropanoate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on Isopropyl 2-methylpropanoate.
Structure
Data?1677000384
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038227 (Isopropyl 2-methylpropanoate)

  Mrv0541 05061310182D          

  9  8  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    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
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0038227 (Isopropyl 2-methylpropanoate)

HMDB0038227
     RDKit          3D
Isopropyl 2-methylpropanoate
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.8155    0.9873    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -0.1765   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208   -1.3309    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    0.1747    0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    0.1570   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -0.1923   -1.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    0.5657    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -0.3790    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    0.5294   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367    1.2802    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    0.5866   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294    1.8023   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786   -0.4736   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -1.7050    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -2.1380    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -0.9680    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658    1.5673    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -0.2920    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325   -1.4188    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -0.1763    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269    0.6343   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    1.3922   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229   -0.4266   -1.3244 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  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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3D SDF for HMDB0038227 (Isopropyl 2-methylpropanoate)

  Mrv0541 05061310182D          

  9  8  0  0  0  0            999 V2000
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    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
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038227

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3

> <INCHI_KEY>
WVRPFQGZHKZCEB-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.03891028756383

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
1.9394534463333333

> <ALOGPS_LOGS>
-1.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.073065992287407

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.781600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl isobutyrate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0038227 (Isopropyl 2-methylpropanoate)

HMDB0038227
     RDKit          3D
Isopropyl 2-methylpropanoate
 23 22  0  0  0  0  0  0  0  0999 V2000
   -2.8155    0.9873    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -0.1765   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3208   -1.3309    0.7153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    0.1747    0.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    0.1570   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -0.1923   -1.6864 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8343    0.5657    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0975   -0.3790    1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9986    0.5294   -0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367    1.2802    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8316    0.5866   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294    1.8023   -0.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8786   -0.4736   -1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718   -1.7050    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5702   -2.1380    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5562   -0.9680    1.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658    1.5673    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2816   -0.2920    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0325   -1.4188    0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0968   -0.1763    1.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9269    0.6343   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    1.3922   -1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0229   -0.4266   -1.3244 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  2  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  7 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
  9 23  1  0
M  END
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PDB for HMDB0038227 (Isopropyl 2-methylpropanoate)

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      -1.127   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.541   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.206   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.540  -1.540   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       2.874   0.770   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    6                                                            
CONECT    5    1    2    7                                                  
CONECT    6    3    4    9                                                  
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    6    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0038227 (Isopropyl 2-methylpropanoate)

COMPND    HMDB0038227
HETATM    1  C1  UNL     1      -2.816   0.987   0.106  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.858  -0.177  -0.146  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.321  -1.331   0.715  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.567   0.175   0.289  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.560   0.157  -0.495  1.00  0.00           C  
HETATM    6  O2  UNL     1       0.464  -0.192  -1.686  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.834   0.566   0.156  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.098  -0.379   1.312  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.999   0.529  -0.803  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.737   1.280   1.161  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.832   0.587  -0.110  1.00  0.00           H  
HETATM   12  H3  UNL     1      -2.529   1.802  -0.598  1.00  0.00           H  
HETATM   13  H4  UNL     1      -1.879  -0.474  -1.198  1.00  0.00           H  
HETATM   14  H5  UNL     1      -3.272  -1.705   0.283  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.570  -2.138   0.772  1.00  0.00           H  
HETATM   16  H7  UNL     1      -2.556  -0.968   1.755  1.00  0.00           H  
HETATM   17  H8  UNL     1       1.666   1.567   0.584  1.00  0.00           H  
HETATM   18  H9  UNL     1       1.282  -0.292   2.061  1.00  0.00           H  
HETATM   19  H10 UNL     1       2.032  -1.419   0.879  1.00  0.00           H  
HETATM   20  H11 UNL     1       3.097  -0.176   1.741  1.00  0.00           H  
HETATM   21  H12 UNL     1       3.927   0.634  -0.200  1.00  0.00           H  
HETATM   22  H13 UNL     1       2.954   1.392  -1.498  1.00  0.00           H  
HETATM   23  H14 UNL     1       3.023  -0.427  -1.324  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    4   13
CONECT    3   14   15   16
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    9   17
CONECT    8   18   19   20
CONECT    9   21   22   23
END
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SMILES for HMDB0038227 (Isopropyl 2-methylpropanoate)

CC(C)OC(=O)C(C)C
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INCHI for HMDB0038227 (Isopropyl 2-methylpropanoate)

InChI=1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Isopropyl 2-methylpropanoic acidGenerator
1-Methylethyl 2-methylpropanoateHMDB
FEMA 2937HMDB
iso-C3H7C(O)OCH(CH3)2HMDB
Isobutyric acid isopropyl esterHMDB
Isobutyric acid, isopropyl esterHMDB
Isopropyl isobutanoateHMDB
Isopropyl isobutyrateHMDB
Propanoic acid, 2-methyl-, 1-methylethyl esterHMDB
Propan-2-yl 2-methylpropanoic acidGenerator
Chemical FormulaC7H14O2
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
IUPAC Namepropan-2-yl 2-methylpropanoate
Traditional Nameisopropyl isobutyrate
CAS Registry Number617-50-5
SMILES
CC(C)OC(=O)C(C)C
InChI Identifier
InChI=1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3
InChI KeyWVRPFQGZHKZCEB-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 DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point120.00 to 121.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1236 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.002 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB017472
KNApSAcK IDNot Available
Chemspider ID11547
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12044
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034041
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.. .