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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:31:31 UTC

Update Date

2023-02-21 17:25:21 UTC

HMDB ID

HMDB0036388

Secondary Accession Numbers

HMDB36388

Metabolite Identification

Common Name

3-Phenylpropyl propanoate

Description

3-Phenylpropyl propanoate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 3-Phenylpropyl propanoate is a balsam, floral, and hyacinth tasting compound. Based on a literature review very few articles have been published on 3-Phenylpropyl propanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0036388
     RDKit          3D
3-Phenylpropyl propanoate
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.7773    0.3137    1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    0.9709    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397    0.0771    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -0.9746    1.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    0.3495   -0.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -0.4417   -1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -0.6373   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046    0.6656   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    0.3622   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    0.1215   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3830   -0.1604   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490   -0.2115    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468    0.0196    1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    0.3006    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   -0.1802    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785   -0.4751    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    1.0695    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    1.9487    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.0570    2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630    0.0804   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679   -1.4380   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.2460   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -1.2187   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    1.3949   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    1.0944   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298    0.1562   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2083   -0.3502   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6464   -0.4331    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8118   -0.0106    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    0.4821    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

HMDB0036388
     RDKit          3D
3-Phenylpropyl propanoate
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.7773    0.3137    1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    0.9709    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397    0.0771    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -0.9746    1.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    0.3495   -0.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -0.4417   -1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -0.6373   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046    0.6656   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    0.3622   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    0.1215   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3830   -0.1604   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490   -0.2115    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468    0.0196    1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    0.3006    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   -0.1802    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785   -0.4751    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    1.0695    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    1.9487    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.0570    2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630    0.0804   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679   -1.4380   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.2460   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -1.2187   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    1.3949   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    1.0944   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298    0.1562   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2083   -0.3502   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6464   -0.4331    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8118   -0.0106    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    0.4821    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

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       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.671   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.002   6.160   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   12                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    9   10                                                       
CONECT    7    4   11                                                       
CONECT    8    5   11                                                       
CONECT    9    6   11                                                       
CONECT   10    6   14                                                       
CONECT   11    7    8    9                                                  
CONECT   12    2   13   14                                                  
CONECT   13   12                                                            
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0036388
HETATM    1  C1  UNL     1       4.777   0.314   1.438  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.394   0.971   1.375  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.540   0.077   0.542  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.080  -0.975   1.060  1.00  0.00           O  
HETATM    5  O2  UNL     1       2.232   0.349  -0.765  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.442  -0.442  -1.596  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.034  -0.637  -1.085  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.705   0.666  -0.937  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.069   0.362  -0.433  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.115   0.122  -1.322  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.383  -0.160  -0.879  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.649  -0.211   0.462  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.647   0.020   1.377  1.00  0.00           C  
HETATM   14  C12 UNL     1      -2.382   0.301   0.905  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.954  -0.180   2.406  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.878  -0.475   0.646  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.564   1.070   1.184  1.00  0.00           H  
HETATM   18  H4  UNL     1       3.510   1.949   0.871  1.00  0.00           H  
HETATM   19  H5  UNL     1       3.008   1.057   2.413  1.00  0.00           H  
HETATM   20  H6  UNL     1       1.363   0.080  -2.583  1.00  0.00           H  
HETATM   21  H7  UNL     1       1.868  -1.438  -1.817  1.00  0.00           H  
HETATM   22  H8  UNL     1      -0.505  -1.246  -1.841  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.014  -1.219  -0.145  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.190   1.395  -0.296  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.823   1.094  -1.963  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.930   0.156  -2.387  1.00  0.00           H  
HETATM   27  H13 UNL     1      -5.208  -0.350  -1.552  1.00  0.00           H  
HETATM   28  H14 UNL     1      -5.646  -0.433   0.856  1.00  0.00           H  
HETATM   29  H15 UNL     1      -3.812  -0.011   2.448  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.595   0.482   1.619  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4    4    5
CONECT    5    6
CONECT    6    7   20   21
CONECT    7    8   22   23
CONECT    8    9   24   25
CONECT    9   10   10   14
CONECT   10   11   26
CONECT   11   12   12   27
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   30
END

HMDB0036388
     RDKit          3D
3-Phenylpropyl propanoate
 30 30  0  0  0  0  0  0  0  0999 V2000
    4.7773    0.3137    1.4379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3938    0.9709    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5397    0.0771    0.5417 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -0.9746    1.0598 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2319    0.3495   -0.7654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424   -0.4417   -1.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0340   -0.6373   -1.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046    0.6656   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    0.3622   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1150    0.1215   -1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3830   -0.1604   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6490   -0.2115    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6468    0.0196    1.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    0.3006    0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   -0.1802    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8785   -0.4751    0.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    1.0695    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    1.9487    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082    1.0570    2.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3630    0.0804   -2.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8679   -1.4380   -1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5052   -1.2460   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0138   -1.2187   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1901    1.3949   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8235    1.0944   -1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9298    0.1562   -2.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2083   -0.3502   -1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6464   -0.4331    0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8118   -0.0106    2.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5953    0.4821    1.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
 14 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Phenylpropyl propanoic acid	Generator
1-Propanol, 3-phenyl-, propionate	HMDB
3-Phenyl propyl propionate	HMDB
3-Phenyl-1-propanol propionate	HMDB
3-Phenylpropyl propionate	HMDB
Benzenepropanol, 1-propanoate	HMDB
beta -Phenylpropyl propionate	HMDB
FEMA 2897	HMDB
Hydrocinnamyl propionate	HMDB
Phenylpropyl N-propionate	HMDB
Phenylpropyl propionate	HMDB

Chemical Formula

C₁₂H₁₆O₂

Average Molecular Weight

192.2542

Monoisotopic Molecular Weight

192.115029756

IUPAC Name

3-phenylpropyl propanoate

Traditional Name

benzenepropanol, propanoate

CAS Registry Number

122-74-7

SMILES

CCC(=O)OCCCC1=CC=CC=C1

InChI Identifier

InChI=1S/C12H16O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3

InChI Key

GTNCESCYZPMXCJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0036388)
Cell membrane (HMDB: HMDB0036388)

Source

Exogenous

Exogenous (HMDB: HMDB0036388)

Food

Food (HMDB: HMDB0036388)

Process

Not Available

Role

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0036388)

Biological role

Nutrient (HMDB: HMDB0036388)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	279.00 to 280.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0 slightly	The Good Scents Company Information System
LogP	3.356 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.034 g/L	ALOGPS
logP	3.29	ALOGPS
logP	3.08	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	56.01 m³·mol⁻¹	ChemAxon
Polarizability	22.34 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	144.698	31661259
DarkChem	[M-H]-	141.636	31661259
DeepCCS	[M+H]+	141.823	30932474
DeepCCS	[M-H]-	138.744	30932474
DeepCCS	[M-2H]-	175.593	30932474
DeepCCS	[M+Na]+	151.131	30932474
AllCCS	[M+H]+	143.9	32859911
AllCCS	[M+H-H2O]+	139.8	32859911
AllCCS	[M+NH4]+	147.6	32859911
AllCCS	[M+Na]+	148.7	32859911
AllCCS	[M-H]-	148.2	32859911
AllCCS	[M+Na-2H]-	149.0	32859911
AllCCS	[M+HCOO]-	150.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Phenylpropyl propanoate	CCC(=O)OCCCC1=CC=CC=C1	2037.4	Standard polar	33892256
3-Phenylpropyl propanoate	CCC(=O)OCCCC1=CC=CC=C1	1401.6	Standard non polar	33892256
3-Phenylpropyl propanoate	CCC(=O)OCCCC1=CC=CC=C1	1495.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Phenylpropyl propanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-054o-9200000000-00b5add339e9dde04a1f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Phenylpropyl propanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Phenylpropyl propanoate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 10V, Positive-QTOF	splash10-0006-4900000000-626ee284647fc492c183	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 20V, Positive-QTOF	splash10-066r-7900000000-78ab84b8170192494249	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 40V, Positive-QTOF	splash10-0a4l-9300000000-ce05a4f8a4bb2d1b8ff8	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 10V, Negative-QTOF	splash10-052f-6900000000-84cd187f595edc2085d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 20V, Negative-QTOF	splash10-05fr-9300000000-2e9f31a59a4878357619	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 40V, Negative-QTOF	splash10-0a4i-9100000000-ff8ec212ba179e134562	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 10V, Negative-QTOF	splash10-0079-3900000000-be8aa10f7f0ed350434a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 20V, Negative-QTOF	splash10-0ab9-7900000000-54fe32b5f8846bf3597a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 40V, Negative-QTOF	splash10-0ab9-9000000000-af91c547680b91589a9b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 10V, Positive-QTOF	splash10-00kf-7900000000-2e8edc29b7c7ce7fb230	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 20V, Positive-QTOF	splash10-00kf-7900000000-6b1a8b0207352bfc914c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 40V, Positive-QTOF	splash10-0006-9100000000-ca8b2fb327d28933391c	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015266

KNApSAcK ID

Not Available

Chemspider ID

55011

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

61052

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1017701

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3-Phenylpropyl propanoate (HMDB0036388)

MOL for HMDB0036388 (3-Phenylpropyl propanoate)

3D MOL for HMDB0036388 (3-Phenylpropyl propanoate)

3D SDF for HMDB0036388 (3-Phenylpropyl propanoate)

3D-SDF for HMDB0036388 (3-Phenylpropyl propanoate)

PDB for HMDB0036388 (3-Phenylpropyl propanoate)

3D PDB for HMDB0036388 (3-Phenylpropyl propanoate)

SMILES for HMDB0036388 (3-Phenylpropyl propanoate)

INCHI for HMDB0036388 (3-Phenylpropyl propanoate)

Structure for HMDB0036388 (3-Phenylpropyl propanoate)

3D Structure for HMDB0036388 (3-Phenylpropyl propanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra