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Showing metabocard for o-Tolyl acetate (HMDB0032073)

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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
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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
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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
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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

$$$$
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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
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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
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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
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SMILES for HMDB0032073 (o-Tolyl acetate)

CC(=O)OC1=CC=CC=C1C
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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
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View in JSmolView Stereo Labels
Synonyms
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
Predicted Chromatographic Properties
Spectra
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.. .