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Showing metabocard for Propyl benzoate (HMDB0031761)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:17 UTC
Update Date2023-02-21 17:21:18 UTC
HMDB IDHMDB0031761
Secondary Accession Numbers
  • HMDB31761
Metabolite Identification
Common NamePropyl benzoate
DescriptionPropyl benzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Propyl benzoate is a balsam and nutty tasting compound. Propyl benzoate has been detected, but not quantified in, cloves (Syzygium aromaticum) and milk and milk products. This could make propyl benzoate a potential biomarker for the consumption of these foods. Propyl benzoate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on Propyl benzoate.
Structure
Data?1677000078
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031761 (Propyl benzoate)


  Mrv0541 05061306072D          

 12 12  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031761 (Propyl benzoate)

HMDB0031761
     RDKit          3D
Propyl benzoate
 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.3124    0.2026   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    0.3720   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512    0.1729    0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    0.3147    0.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -0.4585   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -1.3513   -0.7137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -0.2645   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -1.0765   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038   -0.9300   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909    0.0406   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    0.8514    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    0.7019    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    0.0480   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754   -0.5884    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7443    1.1505   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    1.3641   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727   -0.3829   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555    0.9522    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -0.8029    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -1.8572   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -1.5852   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    0.1486   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    1.6270    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    1.3509    1.3796 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0031761 (Propyl benzoate)


  Mrv0541 05061306072D          

 12 12  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031761

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCOC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

> <INCHI_KEY>
UDEWPOVQBGFNGE-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.342856228963036

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl benzoate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.856053129666667

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.890635493676064

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.355900000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl benzoate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031761 (Propyl benzoate)

HMDB0031761
     RDKit          3D
Propyl benzoate
 24 24  0  0  0  0  0  0  0  0999 V2000
   -4.3124    0.2026   -0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8124    0.3720   -0.5543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512    0.1729    0.7925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    0.3147    0.7569 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1051   -0.4585   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -1.3513   -0.7137 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321   -0.2645   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3086   -1.0765   -0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038   -0.9300   -0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2909    0.0406   -0.0584 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330    0.8514    0.7251 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    0.7019    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7854    0.0480   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5754   -0.5884    0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7443    1.1505   -0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778    1.3641   -0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727   -0.3829   -1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5555    0.9522    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5060   -0.8029    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -1.8572   -1.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2890   -1.5852   -1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3779    0.1486   -0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    1.6270    1.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5658    1.3509    1.3796 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  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0031761 (Propyl benzoate)

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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    8                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    2   12                                                       
CONECT    9    6    7   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12    8   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0031761 (Propyl benzoate)

COMPND    HMDB0031761
HETATM    1  C1  UNL     1      -4.312   0.203  -0.435  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.812   0.372  -0.554  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.151   0.173   0.793  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.773   0.315   0.757  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.105  -0.458  -0.008  1.00  0.00           C  
HETATM    6  O2  UNL     1      -0.431  -1.351  -0.714  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.532  -0.264  -0.005  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.309  -1.077  -0.791  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.704  -0.930  -0.825  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.291   0.041  -0.058  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.533   0.851   0.725  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.138   0.702   0.756  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.785   0.048  -1.408  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.575  -0.588   0.299  1.00  0.00           H  
HETATM   15  H3  UNL     1      -4.744   1.151  -0.016  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.578   1.364  -0.988  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.473  -0.383  -1.293  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.555   0.952   1.471  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.506  -0.803   1.192  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.909  -1.857  -1.416  1.00  0.00           H  
HETATM   21  H9  UNL     1       4.289  -1.585  -1.455  1.00  0.00           H  
HETATM   22  H10 UNL     1       5.378   0.149  -0.090  1.00  0.00           H  
HETATM   23  H11 UNL     1       3.944   1.627   1.345  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.566   1.351   1.380  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8    8   12
CONECT    8    9   20
CONECT    9   10   10   21
CONECT   10   11   22
CONECT   11   12   12   23
CONECT   12   24
END
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SMILES for HMDB0031761 (Propyl benzoate)

CCCOC(=O)C1=CC=CC=C1
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INCHI for HMDB0031761 (Propyl benzoate)

InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Benzoic acid N-propyl esterChEBI
Benzoic acid propyl esterChEBI
Benzoic acid, propyl esterChEBI
N-Propyl benzenecarboxylateChEBI
N-Propyl benzoateChEBI
Propyl benzenecarboxylateChEBI
Benzoate N-propyl esterGenerator
Benzoate propyl esterGenerator
Benzoate, propyl esterGenerator
N-Propyl benzenecarboxylic acidGenerator
N-Propyl benzoic acidGenerator
Propyl benzenecarboxylic acidGenerator
Propyl benzoic acidGenerator
Benzoate de propyleHMDB
FEMA 2931HMDB
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Namepropyl benzoate
Traditional Namepropyl benzoate
CAS Registry Number2315-68-6
SMILES
CCCOC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChI KeyUDEWPOVQBGFNGE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acid esters
Alternative Parents
Substituents
  • Benzoate ester
  • Benzoyl
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-51 - -52 °CNot Available
Boiling Point229.00 to 231.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.35 mg/mL at 25 °CNot Available
LogP3.01Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.26 g/LALOGPS
logP2.92ALOGPS
logP2.86ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity47.36 m³·mol⁻¹ChemAxon
Polarizability18.34 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.66831661259
DarkChem[M-H]-134.7831661259
DeepCCS[M+H]+137.89930932474
DeepCCS[M-H]-134.06830932474
DeepCCS[M-2H]-171.67230932474
DeepCCS[M+Na]+147.21130932474
AllCCS[M+H]+135.732859911
AllCCS[M+H-H2O]+131.432859911
AllCCS[M+NH4]+139.832859911
AllCCS[M+Na]+140.932859911
AllCCS[M-H]-137.832859911
AllCCS[M+Na-2H]-138.932859911
AllCCS[M+HCOO]-140.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Propyl benzoateCCCOC(=O)C1=CC=CC=C11867.6Standard polar33892256
Propyl benzoateCCCOC(=O)C1=CC=CC=C11268.6Standard non polar33892256
Propyl benzoateCCCOC(=O)C1=CC=CC=C11306.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0ab9-1900000000-4f4f18eff7fed779adb52017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0ab9-5900000000-9bb9653d1a55e70922dd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0ab9-4900000000-3596c3602c8702e29f432017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0ab9-3900000000-ce49dd0a4c304d8d369e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-08fr-1900000000-964684149ba1c24af7d92017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate CI-B (Non-derivatized)splash10-014i-0900000000-4768f3e9c38e952100292017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0adi-6900000000-c444962e468bef6ef5f82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0ab9-1900000000-4f4f18eff7fed779adb52018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0ab9-5900000000-9bb9653d1a55e70922dd2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0ab9-4900000000-3596c3602c8702e29f432018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0ab9-3900000000-ce49dd0a4c304d8d369e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-08fr-1900000000-964684149ba1c24af7d92018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate CI-B (Non-derivatized)splash10-014i-0900000000-4768f3e9c38e952100292018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Propyl benzoate EI-B (Non-derivatized)splash10-0adi-6900000000-c444962e468bef6ef5f82018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl benzoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-3900000000-c6ccb33d5a00cbccd6632017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl benzoate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Propyl benzoate 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 benzoate 10V, Positive-QTOFsplash10-014i-2900000000-4953036fb00e0cfe5d262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 20V, Positive-QTOFsplash10-052f-9600000000-6a123e589de2ad00911c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 40V, Positive-QTOFsplash10-052f-9500000000-43edfe2a3103f68c0c542016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 10V, Negative-QTOFsplash10-03di-1900000000-a5f4374a2251b90d28e22016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 20V, Negative-QTOFsplash10-00fr-4900000000-9cc0cf12229f0359c6792016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 40V, Negative-QTOFsplash10-004i-9400000000-6e7e9f99aabacc1328d12016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 10V, Negative-QTOFsplash10-03di-1900000000-abcbe6944dd9d68745772021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 20V, Negative-QTOFsplash10-00b9-9500000000-f18af21a55618a0316582021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 40V, Negative-QTOFsplash10-004i-9000000000-fc58e0949de9ca4842ff2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 10V, Positive-QTOFsplash10-0629-2900000000-e83ce1807cf9be28f2872021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 20V, Positive-QTOFsplash10-0a6r-5900000000-57bf09907cbbd5da44872021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Propyl benzoate 40V, Positive-QTOFsplash10-056r-9700000000-9692d29b953d7167a1a12021-09-25Wishart 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
  • 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 IDFDB008434
KNApSAcK IDC00056088
Chemspider ID15965
KEGG Compound IDNot Available
BioCyc IDCPD-19959
BiGG IDNot Available
Wikipedia LinkPropyl_benzoate
METLIN IDNot Available
PubChem Compound16846
PDB IDNot Available
ChEBI ID156072
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1034001
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.. .