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Showing metabocard for 4-Methoxybenzyl acetate (HMDB0033761)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:31:21 UTC
Update Date2023-02-21 17:23:35 UTC
HMDB IDHMDB0033761
Secondary Accession Numbers
  • HMDB33761
Metabolite Identification
Common Name4-Methoxybenzyl acetate
Description4-Methoxybenzyl acetate, also known as anisyl acetate, belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 4-Methoxybenzyl acetate is a sweet, almond, and balsam tasting compound. 4-Methoxybenzyl acetate has been detected, but not quantified in, fruits and herbs and spices. This could make 4-methoxybenzyl acetate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Methoxybenzyl acetate.
Structure
Data?1677000215
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033761 (4-Methoxybenzyl acetate)


  Mrv0541 05061307202D          

 13 13  0  0  0  0            999 V2000
   -0.7145   -2.8875    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
    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
    0.7145   -1.2375    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   -0.4125    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   -2.8875    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0033761 (4-Methoxybenzyl acetate)

HMDB0033761
     RDKit          3D
4-Methoxybenzyl acetate
 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.6933   -0.5207   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903    0.2716   -1.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055    0.3675   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163   -0.3176    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -0.2103    0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    0.5609    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    0.6867    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -0.3178    0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -0.2881    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117   -1.2829    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632    0.5953    1.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    1.2417   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371    1.1403   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549   -1.6165   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6637   -0.2846   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872   -0.2595    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -0.9366    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -0.7424    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    1.7065    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    0.5327    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -0.8610    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715   -2.2679    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -1.3837   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331    1.8656   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    1.6722   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  2  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
M  END
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3D SDF for HMDB0033761 (4-Methoxybenzyl acetate)


  Mrv0541 05061307202D          

 13 13  0  0  0  0            999 V2000
   -0.7145   -2.8875    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
    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
    0.7145   -1.2375    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   -0.4125    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   -2.8875    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
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  1  1  0  0  0  0
  9  3  2  0  0  0  0
  9  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  8  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  7  1  0  0  0  0
 13  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033761

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(COC(C)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3

> <INCHI_KEY>
HFNGYHHRRMSKEU-UHFFFAOYSA-N

> <FORMULA>
C10H12O3

> <MOLECULAR_WEIGHT>
180.2005

> <EXACT_MASS>
180.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
19.049424130350268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-methoxyphenyl)methyl acetate

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
1.4893501933333333

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.822025750269916

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
48.48860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4-methoxyphenyl)methyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0033761 (4-Methoxybenzyl acetate)

HMDB0033761
     RDKit          3D
4-Methoxybenzyl acetate
 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.6933   -0.5207   -0.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6903    0.2716   -1.3981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055    0.3675   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1163   -0.3176    0.3187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8433   -0.2103    0.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1479    0.5609    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5119    0.6867    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3882   -0.3178    0.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959   -0.2881    0.7790 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7117   -1.2829    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632    0.5953    1.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    1.2417   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371    1.1403   -1.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4549   -1.6165   -0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6637   -0.2846   -1.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7872   -0.2595    0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -0.9366    0.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -0.7424    1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    1.7065    0.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5203    0.5327    1.9500 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -0.8610    0.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5715   -2.2679    0.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538   -1.3837   -0.8088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5331    1.8656   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985    1.6722   -2.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  6 12  1  0
 12 13  2  0
 13  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
 10 21  1  0
 10 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
M  END
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PDB for HMDB0033761 (4-Methoxybenzyl 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  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   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  -0.770   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  -5.390   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   12                                                            
CONECT    3    5    9                                                       
CONECT    4    6    9                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7    9   13                                                       
CONECT    8    1   11   13                                                  
CONECT    9    3    4    7                                                  
CONECT   10    5    6   12                                                  
CONECT   11    8                                                            
CONECT   12    2   10                                                       
CONECT   13    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0033761 (4-Methoxybenzyl acetate)

COMPND    HMDB0033761
HETATM    1  C1  UNL     1      -4.693  -0.521  -0.792  1.00  0.00           C  
HETATM    2  O1  UNL     1      -3.690   0.272  -1.398  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.405   0.367  -0.837  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.116  -0.318   0.319  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.843  -0.210   0.857  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.148   0.561   0.275  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.512   0.687   0.836  1.00  0.00           C  
HETATM    8  O2  UNL     1       2.388  -0.318   0.315  1.00  0.00           O  
HETATM    9  C7  UNL     1       3.696  -0.288   0.779  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.712  -1.283   0.312  1.00  0.00           C  
HETATM   11  O3  UNL     1       4.063   0.595   1.621  1.00  0.00           O  
HETATM   12  C9  UNL     1      -0.163   1.242  -0.886  1.00  0.00           C  
HETATM   13  C10 UNL     1      -1.437   1.140  -1.433  1.00  0.00           C  
HETATM   14  H1  UNL     1      -4.455  -1.616  -0.856  1.00  0.00           H  
HETATM   15  H2  UNL     1      -5.664  -0.285  -1.241  1.00  0.00           H  
HETATM   16  H3  UNL     1      -4.787  -0.259   0.299  1.00  0.00           H  
HETATM   17  H4  UNL     1      -2.885  -0.937   0.801  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.602  -0.742   1.763  1.00  0.00           H  
HETATM   19  H6  UNL     1       1.905   1.706   0.626  1.00  0.00           H  
HETATM   20  H7  UNL     1       1.520   0.533   1.950  1.00  0.00           H  
HETATM   21  H8  UNL     1       5.737  -0.861   0.496  1.00  0.00           H  
HETATM   22  H9  UNL     1       4.572  -2.268   0.768  1.00  0.00           H  
HETATM   23  H10 UNL     1       4.654  -1.384  -0.809  1.00  0.00           H  
HETATM   24  H11 UNL     1       0.533   1.866  -1.414  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.698   1.672  -2.351  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   17
CONECT    5    6    6   18
CONECT    6    7   12
CONECT    7    8   19   20
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   21   22   23
CONECT   12   13   13   24
CONECT   13   25
END
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SMILES for HMDB0033761 (4-Methoxybenzyl acetate)

COC1=CC=C(COC(C)=O)C=C1
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INCHI for HMDB0033761 (4-Methoxybenzyl acetate)

InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Methoxybenzyl acetic acidGenerator
Anisyl acetateMeSH
4-Methoxybenzenemethanol, acetateHMDB
4-Methoxybenzenenemethyl acetateHMDB
Acetic acid P-methoxybenzyl esterHMDB
Anisyl acetate, P-isomerHMDB
Benzenemethanol, 4-methoxy-, 1-acetateHMDB
Benzenemethanol, 4-methoxy-, acetateHMDB
Benzyl alcohol, P-methoxy-, acetateHMDB
Benzyl alcohol, P-methoxy-, acetate (8ci)HMDB
Cassie ketoneHMDB
FEMA 2098HMDB
P-Methoxybenzyl acetateHMDB
P-Methoxybenzyl alcohol acetateHMDB
(4-Methoxyphenyl)methyl acetic acidGenerator
Chemical FormulaC10H12O3
Average Molecular Weight180.2005
Monoisotopic Molecular Weight180.07864425
IUPAC Name(4-methoxyphenyl)methyl acetate
Traditional Name(4-methoxyphenyl)methyl acetate
CAS Registry Number104-21-2
SMILES
COC1=CC=C(COC(C)=O)C=C1
InChI Identifier
InChI=1S/C10H12O3/c1-8(11)13-7-9-3-5-10(12-2)6-4-9/h3-6H,7H2,1-2H3
InChI KeyHFNGYHHRRMSKEU-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
  • Phenoxy compound
  • Anisole
  • Methoxybenzene
  • Phenol ether
  • Alkyl aryl ether
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Monocarboxylic acid or derivatives
  • Ether
  • Organic oxygen compound
  • Organooxygen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point84 °CNot Available
Boiling Point137.00 °C. @ 12.00 mm HgThe Good Scents Company Information System
Water Solubility782.9 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.887 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.36 g/LALOGPS
logP2.2ALOGPS
logP1.49ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)-4.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.49 m³·mol⁻¹ChemAxon
Polarizability19.05 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]+142.13431661259
DarkChem[M-H]-140.61231661259
DeepCCS[M+H]+144.32630932474
DeepCCS[M-H]-140.49830932474
DeepCCS[M-2H]-178.20430932474
DeepCCS[M+Na]+153.74330932474
AllCCS[M+H]+138.932859911
AllCCS[M+H-H2O]+134.732859911
AllCCS[M+NH4]+142.832859911
AllCCS[M+Na]+144.032859911
AllCCS[M-H]-141.332859911
AllCCS[M+Na-2H]-142.332859911
AllCCS[M+HCOO]-143.432859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.4 minutes32390414
Predicted by Siyang on May 30, 202213.359 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.66 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1835.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid430.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid165.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid252.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid104.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid501.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid545.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)105.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1160.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid417.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1257.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid353.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid400.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate417.2 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA374.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water68.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Methoxybenzyl acetateCOC1=CC=C(COC(C)=O)C=C12175.0Standard polar33892256
4-Methoxybenzyl acetateCOC1=CC=C(COC(C)=O)C=C11421.0Standard non polar33892256
4-Methoxybenzyl acetateCOC1=CC=C(COC(C)=O)C=C11463.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl acetate EI-B (Non-derivatized)splash10-00di-4900000000-60ea4405cfb2f971c2dd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl acetate EI-B (Non-derivatized)splash10-00di-5900000000-085e2f064c20eae3deb22017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl acetate EI-B (Non-derivatized)splash10-00di-1900000000-158d3ed1444b4191bc5c2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl acetate EI-B (Non-derivatized)splash10-00di-7900000000-30a71b31d690644841972017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl acetate EI-B (Non-derivatized)splash10-00di-4900000000-60ea4405cfb2f971c2dd2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl acetate EI-B (Non-derivatized)splash10-00di-5900000000-085e2f064c20eae3deb22018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl acetate EI-B (Non-derivatized)splash10-00di-1900000000-158d3ed1444b4191bc5c2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Methoxybenzyl acetate EI-B (Non-derivatized)splash10-00di-7900000000-30a71b31d690644841972018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methoxybenzyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-006x-9700000000-4ff8ed1586ef7fbda9352017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methoxybenzyl 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 - 4-Methoxybenzyl acetate 10V, Positive-QTOFsplash10-001i-0900000000-e6e0d4007d8cd8ad53772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 20V, Positive-QTOFsplash10-001i-1900000000-bd70bfff756ff82607a12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 40V, Positive-QTOFsplash10-0006-9800000000-b47a093be4637bc60f112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 10V, Negative-QTOFsplash10-004i-2900000000-d5377ab68bb8693351402016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 20V, Negative-QTOFsplash10-004i-2900000000-edc6b18cddc0dd80b7d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 40V, Negative-QTOFsplash10-0006-9700000000-7654fc3bc3f7e66b9aa92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 10V, Positive-QTOFsplash10-00di-3900000000-38be237e8c042073bd272021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 20V, Positive-QTOFsplash10-00di-7900000000-4e918a5d918c62a452602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 40V, Positive-QTOFsplash10-004l-9100000000-cc2d7e055213a471ffdc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 10V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 20V, Negative-QTOFsplash10-0a4i-9000000000-c01bbbf5bed889264ddb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methoxybenzyl acetate 40V, Negative-QTOFsplash10-0abc-9200000000-93371c7927d83c5419242021-09-22Wishart 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 IDFDB011898
KNApSAcK IDNot Available
Chemspider ID7410
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7695
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1001292
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.. .