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Showing metabocard for Phenyl butyrate (HMDB0041612)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:18:15 UTC
Update Date2023-02-21 17:28:53 UTC
HMDB IDHMDB0041612
Secondary Accession Numbers
  • HMDB41612
Metabolite Identification
Common NamePhenyl butyrate
DescriptionPhenyl butyrate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Phenyl butyrate is a sweet and floral tasting compound. Based on a literature review very few articles have been published on Phenyl butyrate.
Structure
Data?1677000533
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041612 (Phenyl butyrate)


  Mrv1652307201900092D          

 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
    2.8579    2.4750    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
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3D MOL for HMDB0041612 (Phenyl butyrate)

HMDB0041612
     RDKit          3D
Phenyl butyrate
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.4052    0.9103   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -0.3875    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -0.4147    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921   -0.2849    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -0.1704   -0.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754   -0.2925    1.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362   -0.1756    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -1.2945    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -1.1561   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    0.0760   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    1.1911   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    1.0575    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845    1.1796   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    1.7089   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    0.7736   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790   -0.4893    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275   -1.2257   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -1.3764    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    0.3870    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -2.2975    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -2.0436   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411    0.1825   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685    2.1981   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    1.9440    0.5934 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  2  0
  4  6  1  0
  6  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 HMDB0041612 (Phenyl butyrate)


  Mrv1652307201900092D          

 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
    2.8579    2.4750    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
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    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  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041612

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(=O)OC1=CC=CC=C1

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

> <INCHI_KEY>
IGVPBCZDHMIOJH-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.204

> <EXACT_MASS>
164.083729626

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
18.199577966707842

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
phenyl butanoate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.7256113023333333

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.180103265413694

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.41830000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α-ethylphenylacetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041612 (Phenyl butyrate)

HMDB0041612
     RDKit          3D
Phenyl butyrate
 24 24  0  0  0  0  0  0  0  0999 V2000
   -3.4052    0.9103   -0.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -0.3875    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -0.4147    1.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921   -0.2849    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -0.1704   -0.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2754   -0.2925    1.0345 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5362   -0.1756    0.4536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209   -1.2945    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643   -1.1561   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0455    0.0760   -0.7013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3437    1.1911   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    1.0575    0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4845    1.1796   -0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    1.7089   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9618    0.7736   -1.7277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2790   -0.4893    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3275   -1.2257   -0.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -1.3764    1.5475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3403    0.3870    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -2.2975    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0234   -2.0436   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0411    0.1825   -1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7685    2.1981   -0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    1.9440    0.5934 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  2  0
  4  6  1  0
  6  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 HMDB0041612 (Phenyl butyrate)

HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         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       5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   2.310   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       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668   2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    2   10                                                       
CONECT    7    4    9                                                       
CONECT    8    5    9                                                       
CONECT    9    7    8   12                                                  
CONECT   10    6   11   12                                                  
CONECT   11   10                                                            
CONECT   12    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0041612 (Phenyl butyrate)

COMPND    HMDB0041612
HETATM    1  C1  UNL     1      -3.405   0.910  -0.714  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.360  -0.387   0.063  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.178  -0.415   1.013  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.892  -0.285   0.306  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.874  -0.170  -0.934  1.00  0.00           O  
HETATM    6  O2  UNL     1       0.275  -0.293   1.034  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.536  -0.176   0.454  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.221  -1.294   0.058  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.464  -1.156  -0.514  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.045   0.076  -0.701  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.344   1.191  -0.298  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.102   1.058   0.273  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.485   1.180  -0.831  1.00  0.00           H  
HETATM   14  H2  UNL     1      -2.865   1.709  -0.187  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.962   0.774  -1.728  1.00  0.00           H  
HETATM   16  H4  UNL     1      -4.279  -0.489   0.673  1.00  0.00           H  
HETATM   17  H5  UNL     1      -3.327  -1.226  -0.658  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.176  -1.376   1.547  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.340   0.387   1.765  1.00  0.00           H  
HETATM   20  H8  UNL     1       1.779  -2.298   0.196  1.00  0.00           H  
HETATM   21  H9  UNL     1       4.023  -2.044  -0.835  1.00  0.00           H  
HETATM   22  H10 UNL     1       5.041   0.182  -1.159  1.00  0.00           H  
HETATM   23  H11 UNL     1       3.769   2.198  -0.428  1.00  0.00           H  
HETATM   24  H12 UNL     1       1.545   1.944   0.593  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5    5    6
CONECT    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 HMDB0041612 (Phenyl butyrate)

CCCC(=O)OC1=CC=CC=C1
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INCHI for HMDB0041612 (Phenyl butyrate)

InChI=1S/C10H12O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Phenyl butyric acidGenerator
Butanoic acid, 9ciHMDB
PH EsterHMDB
Chemical FormulaC10H12O2
Average Molecular Weight164.204
Monoisotopic Molecular Weight164.083729626
IUPAC Namephenyl butanoate
Traditional Nameα-ethylphenylacetate
CAS Registry Number4346-18-3
SMILES
CCCC(=O)OC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H12O2/c1-2-6-10(11)12-9-7-4-3-5-8-9/h3-5,7-8H,2,6H2,1H3
InChI KeyIGVPBCZDHMIOJH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol esters
Sub ClassNot Available
Direct ParentPhenol esters
Alternative Parents
Substituents
  • Phenol ester
  • Phenoxy compound
  • Fatty acid ester
  • Fatty acyl
  • 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 Point225.00 to 226.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility416.4 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.672 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.25 g/LALOGPS
logP2.53ALOGPS
logP2.73ChemAxon
logS-2.8ALOGPS
pKa (Strongest Basic)-7.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity46.42 m³·mol⁻¹ChemAxon
Polarizability18.2 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]+136.69931661259
DarkChem[M-H]-135.56931661259
DeepCCS[M+H]+134.48430932474
DeepCCS[M-H]-130.65630932474
DeepCCS[M-2H]-168.24930932474
DeepCCS[M+Na]+143.78730932474
AllCCS[M+H]+136.632859911
AllCCS[M+H-H2O]+132.432859911
AllCCS[M+NH4]+140.632859911
AllCCS[M+Na]+141.832859911
AllCCS[M-H]-137.632859911
AllCCS[M+Na-2H]-138.732859911
AllCCS[M+HCOO]-140.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Phenyl butyrateCCCC(=O)OC1=CC=CC=C11843.6Standard polar33892256
Phenyl butyrateCCCC(=O)OC1=CC=CC=C11253.6Standard non polar33892256
Phenyl butyrateCCCC(=O)OC1=CC=CC=C11288.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Phenyl butyrate EI-B (Non-derivatized)splash10-0006-9000000000-1fad10cfe43dc1f09a352017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Phenyl butyrate EI-B (Non-derivatized)splash10-0006-9000000000-1fad10cfe43dc1f09a352018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenyl butyrate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-4f8c7e1c0dcbddfffeec2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Phenyl butyrate 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 - Phenyl butyrate 10V, Positive-QTOFsplash10-014i-7900000000-78aec81ddbe5f64c887c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 20V, Positive-QTOFsplash10-006t-9100000000-901be2b861bbe95533c02016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 40V, Positive-QTOFsplash10-0udm-9000000000-d483adeaf1f40050e6142016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 10V, Negative-QTOFsplash10-03di-5900000000-86ca90ba156ce398427b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 20V, Negative-QTOFsplash10-0006-9300000000-e5f9cc696d683274bb702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 40V, Negative-QTOFsplash10-0006-9000000000-966cde9d94bdea7cc72b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 10V, Negative-QTOFsplash10-0006-9300000000-83deda1a3ec74ef649f82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 20V, Negative-QTOFsplash10-0006-9000000000-08485aaf085c13d5129a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 40V, Negative-QTOFsplash10-0006-9000000000-08485aaf085c13d5129a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 10V, Positive-QTOFsplash10-00kb-9600000000-ea36b84a11464746317a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 20V, Positive-QTOFsplash10-0002-9100000000-9f5622ae8bcc05bccc542021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phenyl butyrate 40V, Positive-QTOFsplash10-002f-9000000000-42edafbfc8458177cf492021-09-24Wishart 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 IDFDB021767
KNApSAcK IDNot Available
Chemspider ID19172
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound20354
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1460621
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.. .