Hmdb loader

Showing metabocard for o-Tolyl acetate (HMDB0032073)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:47:36 UTC
Update Date2023-02-21 17:21:36 UTC
HMDB IDHMDB0032073
Secondary Accession Numbers
  • HMDB32073
Metabolite Identification
Common Nameo-Tolyl acetate
Descriptiono-Tolyl acetate, also known as 4-cresyl acetate or 2-acetoxytoluene, 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. Based on a literature review very few articles have been published on o-Tolyl acetate.
Structure
Data?1677000096
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032073 (o-Tolyl acetate)


  Mrv0541 05061306202D          

 11 11  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  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  1  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  8  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032073 (o-Tolyl acetate)

HMDB0032073
     RDKit          3D
o-Tolyl acetate
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4584    0.8201    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    0.1325    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061   -0.7957   -0.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    0.4177    0.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087   -0.1804    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -1.2725    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958   -1.8430    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423   -1.3274    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -0.2192   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    0.3346   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    1.5197   -1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    1.3732    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    1.5174   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    0.0333    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -1.6695    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   -2.6970    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -1.7826   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    0.1787   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713    2.2862   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    1.1564   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165    2.0177   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
M  END
Download

3D SDF for HMDB0032073 (o-Tolyl acetate)


  Mrv0541 05061306202D          

 11 11  0  0  0  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  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  1  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  8  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032073

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OC1=CC=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C9H10O2/c1-7-5-3-4-6-9(7)11-8(2)10/h3-6H,1-2H3

> <INCHI_KEY>
AMZORBZSQRUXNC-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
16.042942082902325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylphenyl acetate

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
2.0939281796666664

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.141911222457093

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.23160000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cresyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032073 (o-Tolyl acetate)

HMDB0032073
     RDKit          3D
o-Tolyl acetate
 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4584    0.8201    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1687    0.1325    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1061   -0.7957   -0.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955    0.4177    0.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087   -0.1804    0.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6699   -1.2725    1.2457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8958   -1.8430    1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423   -1.3274    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3170   -0.2192   -0.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0663    0.3346   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6562    1.5197   -1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4598    1.3732    1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358    1.5174   -0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    0.0333    0.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -1.6695    1.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2259   -2.6970    1.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7173   -1.7826   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    0.1787   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4713    2.2862   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4223    1.1564   -2.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2165    2.0177   -0.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 11 19  1  0
 11 20  1  0
 11 21  1  0
M  END
Download

PDB for HMDB0032073 (o-Tolyl acetate)

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      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    1    5    9                                                  
CONECT    8    2   10   11                                                  
CONECT    9    6    7   11                                                  
CONECT   10    8                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
Download

3D PDB for HMDB0032073 (o-Tolyl acetate)

COMPND    HMDB0032073
HETATM    1  C1  UNL     1       3.458   0.820   0.311  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.169   0.132   0.084  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.106  -0.796  -0.747  1.00  0.00           O  
HETATM    4  O2  UNL     1       0.995   0.418   0.713  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.209  -0.180   0.542  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.670  -1.273   1.246  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.896  -1.843   1.037  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.742  -1.327   0.083  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.317  -0.219  -0.656  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.066   0.335  -0.418  1.00  0.00           C  
HETATM   11  C9  UNL     1      -0.656   1.520  -1.234  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.460   1.373   1.285  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.736   1.517  -0.477  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.245   0.033   0.369  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.002  -1.669   1.990  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.226  -2.697   1.605  1.00  0.00           H  
HETATM   17  H6  UNL     1      -3.717  -1.783  -0.081  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.991   0.179  -1.404  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.471   2.286  -1.241  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.422   1.156  -2.247  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.216   2.018  -0.761  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6    6   10
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   17
CONECT    9   10   10   18
CONECT   10   11
CONECT   11   19   20   21
END
Download

SMILES for HMDB0032073 (o-Tolyl acetate)

CC(=O)OC1=CC=CC=C1C
Download

INCHI for HMDB0032073 (o-Tolyl acetate)

InChI=1S/C9H10O2/c1-7-5-3-4-6-9(7)11-8(2)10/h3-6H,1-2H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
O-Tolyl acetic acidGenerator
2-AcetoxytolueneHMDB
2-Methylphenyl acetateHMDB
2-Methylphenyl ester OF acetic acidHMDB
4-Cresyl acetateHMDB
Acetic acid, 2-methylphenyl esterHMDB
Acetic acid, methylphenyl esterHMDB
Acetic acid, O-tolyl esterHMDB
Acetic acid, O-tolyl ester (8ci)HMDB
Acetyl-O-cresolHMDB
O-AcetoxytolueneHMDB
O-Cresol acetateHMDB
O-CresolacetateHMDB
O-Cresyl acetateHMDB
O-Cresylic acetateHMDB
O-Methylphenyl acetateHMDB
Tolyl acetateHMDB
p-Cresyl acetateHMDB
Cresyl acetateHMDB
Para-cresyl acetateHMDB
2-Methylphenyl acetic acidHMDB
p-Tolyl acetateMeSH
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name2-methylphenyl acetate
Traditional Namecresyl acetate
CAS Registry Number533-18-6
SMILES
CC(=O)OC1=CC=CC=C1C
InChI Identifier
InChI=1S/C9H10O2/c1-7-5-3-4-6-9(7)11-8(2)10/h3-6H,1-2H3
InChI KeyAMZORBZSQRUXNC-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
  • Toluene
  • 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
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point208.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1703 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.93Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.45 g/LALOGPS
logP1.96ALOGPS
logP2.09ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.23 m³·mol⁻¹ChemAxon
Polarizability16.04 ųChemAxon
Number of Rings1ChemAxon
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]+132.74231661259
DarkChem[M-H]-129.99631661259
DeepCCS[M+H]+129.26830932474
DeepCCS[M-H]-126.4830932474
DeepCCS[M-2H]-162.82630932474
DeepCCS[M+Na]+138.17430932474
AllCCS[M+H]+130.032859911
AllCCS[M+H-H2O]+125.432859911
AllCCS[M+NH4]+134.232859911
AllCCS[M+Na]+135.432859911
AllCCS[M-H]-129.832859911
AllCCS[M+Na-2H]-131.232859911
AllCCS[M+HCOO]-132.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
o-Tolyl acetateCC(=O)OC1=CC=CC=C1C1711.7Standard polar33892256
o-Tolyl acetateCC(=O)OC1=CC=CC=C1C1141.3Standard non polar33892256
o-Tolyl acetateCC(=O)OC1=CC=CC=C1C1175.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - o-Tolyl acetate EI-B (Non-derivatized)splash10-0a4i-5900000000-2f6069670cdd8c182d832017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Tolyl acetate EI-B (Non-derivatized)splash10-0a4i-6900000000-53c10d980e9c8b682bc02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Tolyl acetate EI-B (Non-derivatized)splash10-0a4i-1900000000-614851cf9c5ebcbe15602017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Tolyl acetate CI-B (Non-derivatized)splash10-0a4i-2900000000-cf28f71818cfe21712822017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Tolyl acetate EI-B (Non-derivatized)splash10-0a4i-9700000000-b6838ccde642e4daeb0b2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Tolyl acetate EI-B (Non-derivatized)splash10-0a4i-5900000000-2f6069670cdd8c182d832018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Tolyl acetate EI-B (Non-derivatized)splash10-0a4i-6900000000-53c10d980e9c8b682bc02018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Tolyl acetate EI-B (Non-derivatized)splash10-0a4i-1900000000-614851cf9c5ebcbe15602018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Tolyl acetate CI-B (Non-derivatized)splash10-0a4i-2900000000-cf28f71818cfe21712822018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - o-Tolyl acetate EI-B (Non-derivatized)splash10-0a4i-9700000000-b6838ccde642e4daeb0b2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Tolyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4l-8900000000-962e10c7639025d5dd552017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - o-Tolyl acetate 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 - o-Tolyl acetate 10V, Positive-QTOFsplash10-0udi-0900000000-8ddbdd13f5ff408e0fc82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tolyl acetate 20V, Positive-QTOFsplash10-0pb9-1900000000-9e0da9bfd21efc9be9e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tolyl acetate 40V, Positive-QTOFsplash10-0kxr-9300000000-846e90bb67b04b094f3b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tolyl acetate 10V, Negative-QTOFsplash10-052b-0900000000-c74be6483840dd7c7bf52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tolyl acetate 20V, Negative-QTOFsplash10-0a4j-0900000000-dcd58fee710ba0d7357c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tolyl acetate 40V, Negative-QTOFsplash10-0a4l-9600000000-0db2fabe83f2a35faac12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tolyl acetate 10V, Positive-QTOFsplash10-0a4i-0900000000-2a4162cb68bd88ac25532021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tolyl acetate 20V, Positive-QTOFsplash10-0a4i-9800000000-c72be7bb6bc9f147a0962021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tolyl acetate 40V, Positive-QTOFsplash10-00ou-9000000000-792b2804d3bdb643f83c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tolyl acetate 10V, Negative-QTOFsplash10-052b-0900000000-6b02c05b9167c24109ef2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tolyl acetate 20V, Negative-QTOFsplash10-0a4i-0900000000-eae4ec0f2d50986072032021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - o-Tolyl acetate 40V, Negative-QTOFsplash10-0a4i-6900000000-454a8fbee3fc5d005ef92021-09-22Wishart 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 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 IDFDB008786
KNApSAcK IDNot Available
Chemspider ID21106000
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10778
PDB IDNot Available
ChEBI ID389009
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035001
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.. .