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Showing metabocard for 2-Propenyl phenylacetate (HMDB0036905)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:05:19 UTC
Update Date2023-02-21 17:25:30 UTC
HMDB IDHMDB0036905
Secondary Accession Numbers
  • HMDB36905
Metabolite Identification
Common Name2-Propenyl phenylacetate
Description2-Propenyl phenylacetate 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. 2-Propenyl phenylacetate is a sweet, fruity, and honey tasting compound. Based on a literature review very few articles have been published on 2-Propenyl phenylacetate.
Structure
Data?1677000330
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036905 (2-Propenyl phenylacetate)


  Mrv0541 05061309242D          

 13 13  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0036905 (2-Propenyl phenylacetate)

HMDB0036905
     RDKit          3D
2-Propenyl phenylacetate
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.1159    1.2947    0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    0.3282    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    0.7819   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    0.2051   -0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -1.1527   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051   -1.9315   -0.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -1.7211    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -0.8173   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    0.2577    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    1.0733    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394    0.8724   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891   -0.1933   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059   -1.0496   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    2.3402    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915    1.0409    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310   -0.6874    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    1.8702   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    0.5647   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758   -1.9852    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835   -2.6901   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    0.3567    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423    1.9032    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    1.5382   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -0.3430   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -1.8562   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

3D SDF for HMDB0036905 (2-Propenyl phenylacetate)


  Mrv0541 05061309242D          

 13 13  0  0  0  0            999 V2000
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  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
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12 11  2  0  0  0  0
 13  8  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036905

> <DATABASE_NAME>
hmdb

> <SMILES>
C=CCOC(=O)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2

> <INCHI_KEY>
ZCDYAMJXVAUTIM-UHFFFAOYSA-N

> <FORMULA>
C11H12O2

> <MOLECULAR_WEIGHT>
176.2118

> <EXACT_MASS>
176.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.123497240415055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
prop-2-en-1-yl 2-phenylacetate

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
2.4881379846666665

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.09681760871701

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.2974

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prop-2-en-1-yl 2-phenylacetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036905 (2-Propenyl phenylacetate)

HMDB0036905
     RDKit          3D
2-Propenyl phenylacetate
 25 25  0  0  0  0  0  0  0  0999 V2000
    4.1159    1.2947    0.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843    0.3282    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    0.7819   -0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1795    0.2051   -0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9174   -1.1527   -0.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8051   -1.9315   -0.8334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -1.7211    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5169   -0.8173   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6453    0.2577    0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7324    1.0733    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6394    0.8724   -0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4891   -0.1933   -1.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4059   -1.0496   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9034    2.3402    0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915    1.0409    1.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310   -0.6874    0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    1.8702   -0.6783 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6840    0.5647   -1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758   -1.9852    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5835   -2.6901   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860    0.3567    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423    1.9032    1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4830    1.5382   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133   -0.3430   -2.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551   -1.8562   -1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  7 19  1  0
  7 20  1  0
  9 21  1  0
 10 22  1  0
 11 23  1  0
 12 24  1  0
 13 25  1  0
M  END
Download

PDB for HMDB0036905 (2-Propenyl phenylacetate)

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       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   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      14.671   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   6.160   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      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       9.336   6.930   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   10                                                       
CONECT    7    5   10                                                       
CONECT    8    2   13                                                       
CONECT    9   10   11                                                       
CONECT   10    6    7    9                                                  
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13    8   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0036905 (2-Propenyl phenylacetate)

COMPND    HMDB0036905
HETATM    1  C1  UNL     1       4.116   1.295   0.831  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.484   0.328   0.160  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.424   0.782  -0.804  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.180   0.205  -0.404  1.00  0.00           O  
HETATM    5  C4  UNL     1       0.917  -1.153  -0.419  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.805  -1.931  -0.833  1.00  0.00           O  
HETATM    7  C5  UNL     1      -0.374  -1.721   0.043  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.517  -0.817  -0.156  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.645   0.258   0.747  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.732   1.073   0.555  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.639   0.872  -0.436  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.489  -0.193  -1.311  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.406  -1.050  -1.163  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.903   2.340   0.700  1.00  0.00           H  
HETATM   15  H2  UNL     1       4.892   1.041   1.552  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.731  -0.687   0.317  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.305   1.870  -0.678  1.00  0.00           H  
HETATM   18  H5  UNL     1       2.684   0.565  -1.828  1.00  0.00           H  
HETATM   19  H6  UNL     1      -0.276  -1.985   1.127  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.584  -2.690  -0.462  1.00  0.00           H  
HETATM   21  H8  UNL     1      -0.886   0.357   1.500  1.00  0.00           H  
HETATM   22  H9  UNL     1      -2.842   1.903   1.239  1.00  0.00           H  
HETATM   23  H10 UNL     1      -4.483   1.538  -0.550  1.00  0.00           H  
HETATM   24  H11 UNL     1      -4.213  -0.343  -2.097  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.355  -1.856  -1.879  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4   17   18
CONECT    4    5
CONECT    5    6    6    7
CONECT    7    8   19   20
CONECT    8    9    9   13
CONECT    9   10   21
CONECT   10   11   11   22
CONECT   11   12   23
CONECT   12   13   13   24
CONECT   13   25
END
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SMILES for HMDB0036905 (2-Propenyl phenylacetate)

C=CCOC(=O)CC1=CC=CC=C1
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INCHI for HMDB0036905 (2-Propenyl phenylacetate)

InChI=1S/C11H12O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Propenyl phenylacetic acidGenerator
2-Propenyl benzeneacetateHMDB
Acetic acid, phenyl-, allyl esterHMDB
Allyl alpha-toluateHMDB
Allyl phenylacetateHMDB
Benzeneacetic acid, 2-propen-1-yl esterHMDB
Benzeneacetic acid, 2-propenyl esterHMDB
Phenylacetic acid allyl esterHMDB
Prop-2-en-1-yl 2-phenylacetic acidGenerator
Chemical FormulaC11H12O2
Average Molecular Weight176.2118
Monoisotopic Molecular Weight176.083729628
IUPAC Nameprop-2-en-1-yl 2-phenylacetate
Traditional Nameprop-2-en-1-yl 2-phenylacetate
CAS Registry Number1797-74-6
SMILES
C=CCOC(=O)CC1=CC=CC=C1
InChI Identifier
InChI=1S/C11H12O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2
InChI KeyZCDYAMJXVAUTIM-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene 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 FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point239.00 to 240.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility181.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.661 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.23 g/LALOGPS
logP2.73ALOGPS
logP2.49ChemAxon
logS-2.9ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity51.3 m³·mol⁻¹ChemAxon
Polarizability19.12 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]+140.37731661259
DarkChem[M-H]-136.65631661259
DeepCCS[M+H]+136.48530932474
DeepCCS[M-H]-133.35230932474
DeepCCS[M-2H]-170.3430932474
DeepCCS[M+Na]+145.87930932474
AllCCS[M+H]+137.932859911
AllCCS[M+H-H2O]+133.732859911
AllCCS[M+NH4]+141.932859911
AllCCS[M+Na]+143.032859911
AllCCS[M-H]-139.832859911
AllCCS[M+Na-2H]-140.632859911
AllCCS[M+HCOO]-141.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Propenyl phenylacetateC=CCOC(=O)CC1=CC=CC=C11899.6Standard polar33892256
2-Propenyl phenylacetateC=CCOC(=O)CC1=CC=CC=C11259.9Standard non polar33892256
2-Propenyl phenylacetateC=CCOC(=O)CC1=CC=CC=C11358.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Propenyl phenylacetate CI-B (Non-derivatized)splash10-004i-0900000000-933cb8074ca2bf3472b32017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propenyl phenylacetate EI-B (Non-derivatized)splash10-0006-9100000000-646b8c316cbe73398d542017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propenyl phenylacetate EI-B (Non-derivatized)splash10-0006-9000000000-10bb6fc9d1f1d1892d002017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propenyl phenylacetate CI-B (Non-derivatized)splash10-004i-0900000000-933cb8074ca2bf3472b32018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propenyl phenylacetate EI-B (Non-derivatized)splash10-0006-9100000000-646b8c316cbe73398d542018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Propenyl phenylacetate EI-B (Non-derivatized)splash10-0006-9000000000-10bb6fc9d1f1d1892d002018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-b27e2880b03a2949ee4f2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Propenyl phenylacetate 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 - 2-Propenyl phenylacetate 10V, Positive-QTOFsplash10-004l-4900000000-44c838cb757b40ba54902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 20V, Positive-QTOFsplash10-0006-9300000000-98fd1b7afc7fc03a69a62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 40V, Positive-QTOFsplash10-0006-9100000000-b63dcbd7858dbff5b5bc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 10V, Negative-QTOFsplash10-00p0-2900000000-c69ee1934aed4bf9af902016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 20V, Negative-QTOFsplash10-00kr-4900000000-7795c98f020a4817243c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 40V, Negative-QTOFsplash10-014u-9600000000-caea430688f30c35a4e02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 10V, Positive-QTOFsplash10-002f-8900000000-dfcb685bce16b56425b72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 20V, Positive-QTOFsplash10-0006-9200000000-df673db1f07d0ea10d622021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 40V, Positive-QTOFsplash10-0006-9000000000-72aa8c10d030b3fd55572021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 10V, Negative-QTOFsplash10-0a4i-9000000000-f6e7e9ce8de840809c832021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 20V, Negative-QTOFsplash10-0006-9000000000-5ad167046c2b923d6ace2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Propenyl phenylacetate 40V, Negative-QTOFsplash10-0006-9000000000-345556e6708cf63e28a32021-09-24Wishart 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
  • 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 IDFDB015868
KNApSAcK IDNot Available
Chemspider ID14946
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15717
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1002911
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.. .