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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
Download

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

$$$$
Download

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
PropertyValueSource
Water Solubility5.99 g/LALOGPS
logP2.16ALOGPS
logP1.94ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity35.78 m³·mol⁻¹ChemAxon
Polarizability15.04 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+129.01331661259
DarkChem[M-H]-126.50231661259
DeepCCS[M+H]+137.90830932474
DeepCCS[M-H]-135.36930932474
DeepCCS[M-2H]-171.71730932474
DeepCCS[M+Na]+146.90630932474
AllCCS[M+H]+131.532859911
AllCCS[M+H-H2O]+127.532859911
AllCCS[M+NH4]+135.132859911
AllCCS[M+Na]+136.232859911
AllCCS[M-H]-131.132859911
AllCCS[M+Na-2H]-134.132859911
AllCCS[M+HCOO]-137.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isopropyl 2-methylpropanoateCC(C)OC(=O)C(C)C975.9Standard polar33892256
Isopropyl 2-methylpropanoateCC(C)OC(=O)C(C)C763.6Standard non polar33892256
Isopropyl 2-methylpropanoateCC(C)OC(=O)C(C)C799.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isopropyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0006-9000000000-96a144d3d14f8c35a5082017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0006-9000000000-a4676182040cc3a8e9d52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0076-9000000000-2fb4fb658bb2f0112cf02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0006-9000000000-911d66bc383c533aefa32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl 2-methylpropanoate CI-B (Non-derivatized)splash10-00dr-9000000000-fc7b39baeea595e07c102017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0006-9000000000-5c39f457ab2fbfc2aa2a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0006-9000000000-96a144d3d14f8c35a5082018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0006-9000000000-a4676182040cc3a8e9d52018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0076-9000000000-2fb4fb658bb2f0112cf02018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0006-9000000000-911d66bc383c533aefa32018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl 2-methylpropanoate CI-B (Non-derivatized)splash10-00dr-9000000000-fc7b39baeea595e07c102018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0006-9000000000-5c39f457ab2fbfc2aa2a2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-4360b63e611c233ebc932017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl 2-methylpropanoate 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 - Isopropyl 2-methylpropanoate 10V, Positive-QTOFsplash10-001i-8900000000-5810eafd0c2d87cd21952016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 2-methylpropanoate 20V, Positive-QTOFsplash10-00dl-9100000000-ce87ba765f3b77ef8f142016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 2-methylpropanoate 40V, Positive-QTOFsplash10-006x-9000000000-a3d523dbab6fcc6b33272016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 2-methylpropanoate 10V, Negative-QTOFsplash10-004i-2900000000-4361f02c46fd814ba42a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 2-methylpropanoate 20V, Negative-QTOFsplash10-004i-7900000000-fa496596a506f82a45bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 2-methylpropanoate 40V, Negative-QTOFsplash10-0a4i-9000000000-a7fbfbeb4aca8837308a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 2-methylpropanoate 10V, Positive-QTOFsplash10-006x-9000000000-19aaf8afa39dd0daf8d82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 2-methylpropanoate 20V, Positive-QTOFsplash10-006x-9000000000-0266e46c85bdfaf400142021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0006-9000000000-9f6e917b14b35013f9482021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 2-methylpropanoate 10V, Negative-QTOFsplash10-052r-9100000000-ca61662aa868e7e53f3c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 2-methylpropanoate 20V, Negative-QTOFsplash10-0a4r-9200000000-7e397d55c6474c53378b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl 2-methylpropanoate 40V, Negative-QTOFsplash10-0a4i-9000000000-3853504edb2fd8d0350f2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart 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
  • 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.. .