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Showing metabocard for Propyl 2-methylpropanoate (HMDB0036209)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 21:16:03 UTC
Update Date2023-02-21 17:25:14 UTC
HMDB IDHMDB0036209
Secondary Accession Numbers
  • HMDB36209
Metabolite Identification
Common NamePropyl 2-methylpropanoate
DescriptionPropyl 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). Propyl 2-methylpropanoate is a sweet, berry, and fruity tasting compound. Based on a literature review a small amount of articles have been published on Propyl 2-methylpropanoate.
Structure
Data?1677000314
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036209 (Propyl 2-methylpropanoate)


  Mrv0541 05061308562D          

  9  8  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
    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    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  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for HMDB0036209 (Propyl 2-methylpropanoate)

HMDB0036209
     RDKit          3D
Propyl 2-methylpropanoate
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.8577   -0.3085   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -0.8221   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    0.2630   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -0.0986   -0.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    0.8173    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    1.9499    0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545    0.5259    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    0.2077   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214   -0.5497    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972   -0.3092    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -0.9118   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    0.7657   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -1.7683   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -1.0674   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    1.1292   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    0.6390    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    1.4471    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -0.8104   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    1.0023   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698    0.3117   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747   -0.3959    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -1.5659    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -0.4509    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
  2 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 HMDB0036209 (Propyl 2-methylpropanoate)


  Mrv0541 05061308562D          

  9  8  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
    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    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  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036209

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC(=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3

> <INCHI_KEY>
AZFUASHXSOTBNU-UHFFFAOYSA-N

> <FORMULA>
C7H14O2

> <MOLECULAR_WEIGHT>
130.1849

> <EXACT_MASS>
130.099379692

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
15.284830636328502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propyl 2-methylpropanoate

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.045400816666667

> <ALOGPS_LOGS>
-1.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0654850635974755

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
35.88680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl isobutyrate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0036209 (Propyl 2-methylpropanoate)

HMDB0036209
     RDKit          3D
Propyl 2-methylpropanoate
 23 22  0  0  0  0  0  0  0  0999 V2000
    3.8577   -0.3085   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303   -0.8221   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    0.2630   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -0.0986   -0.2014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    0.8173    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    1.9499    0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2545    0.5259    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    0.2077   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6214   -0.5497    1.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0972   -0.3092    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -0.9118   -1.0977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8453    0.7657   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -1.7683   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -1.0674   -1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6459    1.1292   -0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8232    0.6390    0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7829    1.4471    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5280   -0.8104   -1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    1.0023   -1.8720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8698    0.3117   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9747   -0.3959    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3856   -1.5659    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6931   -0.4509    1.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  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
  2 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 HMDB0036209 (Propyl 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      -3.644   2.104   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   1.334   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       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.691   3.644   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       0.357   1.334   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    6                                                            
CONECT    3    6                                                            
CONECT    4    1    5                                                       
CONECT    5    4    9                                                       
CONECT    6    2    3    7                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0036209 (Propyl 2-methylpropanoate)

COMPND    HMDB0036209
HETATM    1  C1  UNL     1       3.858  -0.309  -0.508  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.430  -0.822  -0.618  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.522   0.263  -0.146  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.155  -0.099  -0.201  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.803   0.817   0.209  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.375   1.950   0.619  1.00  0.00           O  
HETATM    7  C5  UNL     1      -2.255   0.526   0.186  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.747   0.208  -1.210  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.621  -0.550   1.181  1.00  0.00           C  
HETATM   10  H1  UNL     1       4.097  -0.309   0.584  1.00  0.00           H  
HETATM   11  H2  UNL     1       4.564  -0.912  -1.098  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.845   0.766  -0.809  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.307  -1.768  -0.053  1.00  0.00           H  
HETATM   14  H5  UNL     1       2.174  -1.067  -1.676  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.646   1.129  -0.845  1.00  0.00           H  
HETATM   16  H7  UNL     1       1.823   0.639   0.858  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.783   1.447   0.502  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.528  -0.810  -1.531  1.00  0.00           H  
HETATM   19  H10 UNL     1      -2.388   1.002  -1.872  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.870   0.312  -1.170  1.00  0.00           H  
HETATM   21  H12 UNL     1      -1.975  -0.396   2.074  1.00  0.00           H  
HETATM   22  H13 UNL     1      -2.386  -1.566   0.809  1.00  0.00           H  
HETATM   23  H14 UNL     1      -3.693  -0.451   1.442  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   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 HMDB0036209 (Propyl 2-methylpropanoate)

CCCOC(=O)C(C)C
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INCHI for HMDB0036209 (Propyl 2-methylpropanoate)

InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Propyl 2-methylpropanoic acidGenerator
FEMA 2936HMDB
Isobutyric acid N-propyl esterHMDB
Isobutyric acid, propyl esterHMDB
N-Propyl 2-methylpropanoateHMDB
N-Propyl-2-methylpropanoateHMDB
Propanoic acid, 2-methyl-, propyl esterHMDB
Propyl isobutanoateHMDB
Propyl isobutyrateHMDB
Chemical FormulaC7H14O2
Average Molecular Weight130.1849
Monoisotopic Molecular Weight130.099379692
IUPAC Namepropyl 2-methylpropanoate
Traditional Namepropyl isobutyrate
CAS Registry Number644-49-5
SMILES
CCCOC(=O)C(C)C
InChI Identifier
InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3
InChI KeyAZFUASHXSOTBNU-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 locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point133.00 to 134.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1070 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.158 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility4.34 g/LALOGPS
logP2.24ALOGPS
logP2.05ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity35.89 m³·mol⁻¹ChemAxon
Polarizability15.28 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]+128.85231661259
DarkChem[M-H]-125.74831661259
DeepCCS[M+H]+134.16830932474
DeepCCS[M-H]-131.930932474
DeepCCS[M-2H]-168.3230932474
DeepCCS[M+Na]+143.24730932474
AllCCS[M+H]+131.732859911
AllCCS[M+H-H2O]+127.732859911
AllCCS[M+NH4]+135.432859911
AllCCS[M+Na]+136.532859911
AllCCS[M-H]-132.232859911
AllCCS[M+Na-2H]-135.132859911
AllCCS[M+HCOO]-138.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.4.58 minutes32390414
Predicted by Siyang on May 30, 202214.4716 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.68 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid27.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2019.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid503.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid172.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid308.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid114.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid563.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid673.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)124.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1087.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid434.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1319.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid364.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid347.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate454.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA449.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water28.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Propyl 2-methylpropanoateCCCOC(=O)C(C)C1076.5Standard polar33892256
Propyl 2-methylpropanoateCCCOC(=O)C(C)C796.2Standard non polar33892256
Propyl 2-methylpropanoateCCCOC(=O)C(C)C871.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Propyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0006-9000000000-769fd7405d012dac89a12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl 2-methylpropanoate CI-B (Non-derivatized)splash10-0079-9000000000-94d85cc5a1a1c10ddb3d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0006-9000000000-360dc434f089103e80622017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0006-9000000000-769fd7405d012dac89a12018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl 2-methylpropanoate CI-B (Non-derivatized)splash10-0079-9000000000-94d85cc5a1a1c10ddb3d2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl 2-methylpropanoate EI-B (Non-derivatized)splash10-0006-9000000000-360dc434f089103e80622018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9000000000-6e829f7f3310f223bb072017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl 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 - Propyl 2-methylpropanoate 10V, Positive-QTOFsplash10-001i-6900000000-8a696981c939395fc5672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-methylpropanoate 20V, Positive-QTOFsplash10-0006-9100000000-b47a8994c98e04b298f32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0006-9000000000-3ec086c876512495bf462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-methylpropanoate 10V, Negative-QTOFsplash10-004i-4900000000-721161805c333e326c6d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-methylpropanoate 20V, Negative-QTOFsplash10-000i-9200000000-9792528ddbb105bd413b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-methylpropanoate 40V, Negative-QTOFsplash10-000l-9000000000-8ccd1e2ef9bb22fbeddf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-methylpropanoate 10V, Negative-QTOFsplash10-0a6r-9500000000-f21a18b392c1061420ad2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-methylpropanoate 20V, Negative-QTOFsplash10-0550-9300000000-49d3d8e8957230f7792e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-methylpropanoate 40V, Negative-QTOFsplash10-000i-9000000000-a62960415f7d5435d6b72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-methylpropanoate 10V, Positive-QTOFsplash10-0006-9000000000-3c8a6e6d9bebe59aa7472021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-methylpropanoate 20V, Positive-QTOFsplash10-006x-9000000000-53b63df515af5184c47f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl 2-methylpropanoate 40V, Positive-QTOFsplash10-0006-9000000000-a71e420a8b5d4bc092452021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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 Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Female
Nonalcoholic fatty liver disease		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
Associated Disorders and Diseases
Disease References
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Ulcerative colitis
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015067
KNApSAcK IDC00035117
Chemspider ID12051
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12571
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034031
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.. .