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Showing metabocard for 2-Methylbenzyl alcohol acetate (HMDB0041472)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:09:46 UTC
Update Date2023-02-21 17:28:43 UTC
HMDB IDHMDB0041472
Secondary Accession Numbers
  • HMDB41472
Metabolite Identification
Common Name2-Methylbenzyl alcohol acetate
Description2-Methylbenzyl alcohol acetate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 2-Methylbenzyl alcohol acetate has been detected, but not quantified in, parsleys (Petroselinum crispum). This could make 2-methylbenzyl alcohol acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methylbenzyl alcohol acetate.
Structure
Data?1677000523
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041472 (2-Methylbenzyl alcohol acetate)


  Mrv0541 05061312422D          

 12 12  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
   -0.7145    3.7125    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
    0.7145    2.0625    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    3.3000    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041472 (2-Methylbenzyl alcohol acetate)

HMDB0041472
     RDKit          3D
2-Methylbenzyl alcohol acetate
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.0291   -0.2957   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457    0.2214   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    0.6990    0.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    0.1865   -1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.6059   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -0.0540   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016   -1.1074    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -1.7126    1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -1.2855    1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -0.2287    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    0.4025   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151    1.5461   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -1.1921   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339    0.5039   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -0.4158    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3910    1.7190   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    0.5709   -2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -1.5267    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -2.5483    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873   -1.7251    2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804    0.1585    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    1.1657   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113    1.9610   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    2.3516   -0.9019 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END
Download

3D SDF for HMDB0041472 (2-Methylbenzyl alcohol acetate)


  Mrv0541 05061312422D          

 12 12  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
   -0.7145    3.7125    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
    0.7145    2.0625    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    3.3000    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    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    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
  8  1  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
 10  6  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041472

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)OCC1=CC=CC=C1C

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

> <INCHI_KEY>
BKKDUUVBVHYZFA-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.2011

> <EXACT_MASS>
164.083729628

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.913113657056318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-methylphenyl)methyl acetate

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.1604428483333336

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.005748126443216

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
47.06660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-methylphenyl)methyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041472 (2-Methylbenzyl alcohol acetate)

HMDB0041472
     RDKit          3D
2-Methylbenzyl alcohol acetate
 24 24  0  0  0  0  0  0  0  0999 V2000
    4.0291   -0.2957   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6457    0.2214   -0.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3508    0.6990    0.9041 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6663    0.1865   -1.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3537    0.6059   -1.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5131   -0.0540   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1016   -1.1074    0.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735   -1.7126    1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -1.2855    1.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627   -0.2287    0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8295    0.4025   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151    1.5461   -0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -1.1921   -1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339    0.5039   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6132   -0.4158    0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3910    1.7190   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772    0.5709   -2.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8886   -1.5267    0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -2.5483    2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9873   -1.7251    2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6804    0.1585    0.9483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6090    1.1657   -1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113    1.9610   -0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591    2.3516   -0.9019 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  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11  6  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  8 19  1  0
  9 20  1  0
 10 21  1  0
 12 22  1  0
 12 23  1  0
 12 24  1  0
M  END
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PDB for HMDB0041472 (2-Methylbenzyl alcohol 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      -1.334   6.930   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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4   10                                                       
CONECT    7   10   12                                                       
CONECT    8    1    5   10                                                  
CONECT    9    2   11   12                                                  
CONECT   10    6    7    8                                                  
CONECT   11    9                                                            
CONECT   12    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0041472 (2-Methylbenzyl alcohol acetate)

COMPND    HMDB0041472
HETATM    1  C1  UNL     1       4.029  -0.296  -0.511  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.646   0.221  -0.219  1.00  0.00           C  
HETATM    3  O1  UNL     1       2.351   0.699   0.904  1.00  0.00           O  
HETATM    4  O2  UNL     1       1.666   0.186  -1.172  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.354   0.606  -1.076  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.513  -0.054  -0.113  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.102  -1.107   0.672  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.974  -1.713   1.562  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.269  -1.286   1.690  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.663  -0.229   0.894  1.00  0.00           C  
HETATM   11  C9  UNL     1      -1.830   0.402  -0.003  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.315   1.546  -0.840  1.00  0.00           C  
HETATM   13  H1  UNL     1       3.976  -1.192  -1.150  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.534   0.504  -1.113  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.613  -0.416   0.405  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.391   1.719  -0.866  1.00  0.00           H  
HETATM   17  H5  UNL     1      -0.077   0.571  -2.115  1.00  0.00           H  
HETATM   18  H6  UNL     1       0.889  -1.527   0.642  1.00  0.00           H  
HETATM   19  H7  UNL     1      -0.659  -2.548   2.189  1.00  0.00           H  
HETATM   20  H8  UNL     1      -2.987  -1.725   2.370  1.00  0.00           H  
HETATM   21  H9  UNL     1      -3.680   0.158   0.948  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.609   1.166  -1.842  1.00  0.00           H  
HETATM   23  H11 UNL     1      -3.211   1.961  -0.355  1.00  0.00           H  
HETATM   24  H12 UNL     1      -1.559   2.352  -0.902  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   16   17
CONECT    6    7    7   11
CONECT    7    8   18
CONECT    8    9    9   19
CONECT    9   10   20
CONECT   10   11   11   21
CONECT   11   12
CONECT   12   22   23   24
END
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SMILES for HMDB0041472 (2-Methylbenzyl alcohol acetate)

CC(=O)OCC1=CC=CC=C1C
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INCHI for HMDB0041472 (2-Methylbenzyl alcohol acetate)

InChI=1S/C10H12O2/c1-8-5-3-4-6-10(8)7-12-9(2)11/h3-6H,7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Methylbenzyl alcohol acetic acidGenerator
2-Methylbenzyl acetateHMDB
2-Methylbenzyl alcoholHMDB
Benzenemethanol, 2-methyl-, acetateHMDB
Benzyl alcohol, O-methyl-, acetateHMDB
O-Methylbenzyl acetateHMDB
(2-Methylphenyl)methyl acetic acidGenerator
Chemical FormulaC10H12O2
Average Molecular Weight164.2011
Monoisotopic Molecular Weight164.083729628
IUPAC Name(2-methylphenyl)methyl acetate
Traditional Name(2-methylphenyl)methyl acetate
CAS Registry Number17373-93-2
SMILES
CC(=O)OCC1=CC=CC=C1C
InChI Identifier
InChI=1S/C10H12O2/c1-8-5-3-4-6-10(8)7-12-9(2)11/h3-6H,7H2,1-2H3
InChI KeyBKKDUUVBVHYZFA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzyloxycarbonyls
Direct ParentBenzyloxycarbonyls
Alternative Parents
Substituents
  • Benzyloxycarbonyl
  • Toluene
  • 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 effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point215.00 to 222.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility372.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.456 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP2.62ALOGPS
logP2.16ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity47.07 m³·mol⁻¹ChemAxon
Polarizability17.91 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]+138.20431661259
DarkChem[M-H]-133.59631661259
DeepCCS[M+H]+132.72330932474
DeepCCS[M-H]-130.01130932474
DeepCCS[M-2H]-165.96630932474
DeepCCS[M+Na]+141.22130932474
AllCCS[M+H]+133.932859911
AllCCS[M+H-H2O]+129.532859911
AllCCS[M+NH4]+138.032859911
AllCCS[M+Na]+139.232859911
AllCCS[M-H]-136.032859911
AllCCS[M+Na-2H]-137.132859911
AllCCS[M+HCOO]-138.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-Methylbenzyl alcohol acetateCC(=O)OCC1=CC=CC=C1C1862.0Standard polar33892256
2-Methylbenzyl alcohol acetateCC(=O)OCC1=CC=CC=C1C1240.5Standard non polar33892256
2-Methylbenzyl alcohol acetateCC(=O)OCC1=CC=CC=C1C1291.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Methylbenzyl alcohol acetate EI-B (Non-derivatized)splash10-0udi-5900000000-78ff90a7a4c5e2dccf1e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Methylbenzyl alcohol acetate EI-B (Non-derivatized)splash10-0udi-5900000000-78ff90a7a4c5e2dccf1e2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylbenzyl alcohol acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-4e975a7da6d9c55d171d2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Methylbenzyl alcohol 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 - 2-Methylbenzyl alcohol acetate 10V, Positive-QTOFsplash10-066r-0900000000-a2ce3d6a89b5a53567912017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzyl alcohol acetate 20V, Positive-QTOFsplash10-0a4i-0900000000-b5f66c6ccd5026b97e452017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzyl alcohol acetate 40V, Positive-QTOFsplash10-0a6r-9700000000-fe337719140d1d8bf27a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzyl alcohol acetate 10V, Negative-QTOFsplash10-03di-3900000000-b7e2dba79b7ee09fb9ef2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzyl alcohol acetate 20V, Negative-QTOFsplash10-0btc-9600000000-496e908f87960c3ffcfe2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzyl alcohol acetate 40V, Negative-QTOFsplash10-0006-9100000000-3a9f7c4f3b28cc30ba312017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzyl alcohol acetate 10V, Negative-QTOFsplash10-0pb9-9800000000-f490ad9ee017dd851c8b2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzyl alcohol acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-e0e28c7e7659248be2f22021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzyl alcohol acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-ee37bbcdbbb4ed8ae27a2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzyl alcohol acetate 10V, Positive-QTOFsplash10-0a4i-3900000000-94089c19c521dba95c262021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzyl alcohol acetate 20V, Positive-QTOFsplash10-0a4i-3900000000-fa898edadee18784e84b2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Methylbenzyl alcohol acetate 40V, Positive-QTOFsplash10-056u-9400000000-6a15eda34b68a89b03cd2021-09-25Wishart 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 IDFDB021433
KNApSAcK IDNot Available
Chemspider ID78552
KEGG Compound IDC07213
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound87085
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
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.. .