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Showing metabocard for 2'-Methoxyacetophenone (HMDB0032569)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:32 UTC
Update Date2023-02-21 17:22:22 UTC
HMDB IDHMDB0032569
Secondary Accession Numbers
  • HMDB32569
Metabolite Identification
Common Name2'-Methoxyacetophenone
Description2'-Methoxyacetophenone, also known as 2- methoxy acetyl benzene or 2-acetylanisole, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 2'-Methoxyacetophenone.
Structure
Data?1677000142
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032569 (2'-Methoxyacetophenone)


  Mrv0541 05061306342D          

 11 11  0  0  0  0            999 V2000
   -1.4289    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   -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    1.2375    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
   -0.7145    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
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032569 (2'-Methoxyacetophenone)

HMDB0032569
     RDKit          3D
2'-Methoxyacetophenone
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.3239   -1.1699    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012   -0.1726    0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -0.3930    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -1.6859    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.9189   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -0.8696   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127    0.4109   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    0.6575   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.0192   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425    2.3217    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    2.9780   -0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419   -0.7601    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -2.1139    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879   -1.4186    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -2.5274    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -2.9315   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -1.0455   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    1.2778   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    3.4275   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    2.0426    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.8719   -0.7103 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
 10 19  1  0
 10 20  1  0
 10 21  1  0
M  END
Download

3D SDF for HMDB0032569 (2'-Methoxyacetophenone)


  Mrv0541 05061306342D          

 11 11  0  0  0  0            999 V2000
   -1.4289    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   -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    1.2375    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
   -0.7145    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
  8  5  2  0  0  0  0
  8  7  1  0  0  0  0
  9  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  7  2  0  0  0  0
 11  2  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032569

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=CC=C1C(C)=O

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

> <INCHI_KEY>
DWPLEOPKBWNPQV-UHFFFAOYSA-N

> <FORMULA>
C9H10O2

> <MOLECULAR_WEIGHT>
150.1745

> <EXACT_MASS>
150.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.871876576892006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-methoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
1.373222069

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.63002585701658

> <JCHEM_PKA_STRONGEST_BASIC>
-4.871048660748948

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
42.92400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanone, 1-(2-methoxyphenyl)-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032569 (2'-Methoxyacetophenone)

HMDB0032569
     RDKit          3D
2'-Methoxyacetophenone
 21 21  0  0  0  0  0  0  0  0999 V2000
   -2.3239   -1.1699    0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4012   -0.1726    0.3308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625   -0.3930    0.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4550   -1.6859    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.9189   -0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -0.8696   -0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1127    0.4109   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639    0.6575   -0.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2821    2.0192   -0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1425    2.3217    0.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0541    2.9780   -0.5177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419   -0.7601    0.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1889   -2.1139    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3879   -1.4186    1.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018   -2.5274    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1782   -2.9315   -0.2060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6759   -1.0455   -0.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7452    1.2778   -0.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    3.4275   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4410    2.0426    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8341    1.8719   -0.7103 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  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8  3  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  7 18  1  0
 10 19  1  0
 10 20  1  0
 10 21  1  0
M  END
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PDB for HMDB0032569 (2'-Methoxyacetophenone)

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      -2.667   1.540   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       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   2.310   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       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   11                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    8                                                       
CONECT    6    4    9                                                       
CONECT    7    1    8   10                                                  
CONECT    8    5    7    9                                                  
CONECT    9    6    8   11                                                  
CONECT   10    7                                                            
CONECT   11    2    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0032569 (2'-Methoxyacetophenone)

COMPND    HMDB0032569
HETATM    1  C1  UNL     1      -2.324  -1.170   0.632  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.401  -0.173   0.331  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.062  -0.393   0.053  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.455  -1.686   0.060  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.786  -1.919  -0.215  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.612  -0.870  -0.499  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.113   0.411  -0.510  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.764   0.658  -0.232  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.282   2.019  -0.254  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.142   2.322   0.035  1.00  0.00           C  
HETATM   11  O2  UNL     1       1.054   2.978  -0.518  1.00  0.00           O  
HETATM   12  H1  UNL     1      -3.342  -0.760   0.361  1.00  0.00           H  
HETATM   13  H2  UNL     1      -2.189  -2.114   0.084  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.388  -1.419   1.715  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.202  -2.527   0.287  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.178  -2.932  -0.206  1.00  0.00           H  
HETATM   17  H6  UNL     1       3.676  -1.046  -0.720  1.00  0.00           H  
HETATM   18  H7  UNL     1       2.745   1.278  -0.733  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.340   3.427  -0.028  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.441   2.043   1.068  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.834   1.872  -0.710  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3
CONECT    3    4    4    8
CONECT    4    5   15
CONECT    5    6    6   16
CONECT    6    7   17
CONECT    7    8    8   18
CONECT    8    9
CONECT    9   10   11   11
CONECT   10   19   20   21
END
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SMILES for HMDB0032569 (2'-Methoxyacetophenone)

COC1=CC=CC=C1C(C)=O
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INCHI for HMDB0032569 (2'-Methoxyacetophenone)

InChI=1S/C9H10O2/c1-7(10)8-5-3-4-6-9(8)11-2/h3-6H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
-Methoxy acetophenoneHMDB
1-(2-Methoxyphenyl)-ethanoneHMDB
1-(2-Methoxyphenyl)ethan-1-oneHMDB
1-(2-Methoxyphenyl)ethanoneHMDB
2'-Methoxy-acetophenoneHMDB
2- METHOXY acetyl benzeneHMDB
2-AcetylanisoleHMDB
2-MethoxyacetophenoneHMDB
2-Methyoxyacetophenone oximeHMDB
Acetophenone, 2'-methoxy- (8ci)HMDB
O-AcetanisoleHMDB
O-AcetylanisoleHMDB
O-MethoxyacetophenoneHMDB
Ortho-methoxyacetophenoneHMDB
2'-MethoxyacetophenoneMeSH
Chemical FormulaC9H10O2
Average Molecular Weight150.1745
Monoisotopic Molecular Weight150.068079564
IUPAC Name1-(2-methoxyphenyl)ethan-1-one
Traditional Nameethanone, 1-(2-methoxyphenyl)-
CAS Registry Number579-74-8
SMILES
COC1=CC=CC=C1C(C)=O
InChI Identifier
InChI=1S/C9H10O2/c1-7(10)8-5-3-4-6-9(8)11-2/h3-6H,1-2H3
InChI KeyDWPLEOPKBWNPQV-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Acetophenone
  • Phenoxy compound
  • Methoxybenzene
  • Aryl alkyl ketone
  • Phenol ether
  • Benzoyl
  • Anisole
  • Alkyl aryl ether
  • Benzenoid
  • Monocyclic benzene moiety
  • Ether
  • Organic oxide
  • Hydrocarbon derivative
  • 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 Point245.00 to 248.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility2114 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP1.82Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.09 g/LALOGPS
logP1.71ALOGPS
logP1.37ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)15.63ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.92 m³·mol⁻¹ChemAxon
Polarizability15.87 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]+132.00331661259
DarkChem[M-H]-131.60331661259
DeepCCS[M+H]+139.81930932474
DeepCCS[M-H]-136.4230932474
DeepCCS[M-2H]-173.41630932474
DeepCCS[M+Na]+148.65930932474
AllCCS[M+H]+130.032859911
AllCCS[M+H-H2O]+125.432859911
AllCCS[M+NH4]+134.432859911
AllCCS[M+Na]+135.632859911
AllCCS[M-H]-129.432859911
AllCCS[M+Na-2H]-130.832859911
AllCCS[M+HCOO]-132.432859911

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, 2022.5.49 minutes32390414
Predicted by Siyang on May 30, 202212.7853 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.12 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1772.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid451.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid161.9 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid270.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid126.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid414.8 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 Acid537.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)126.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1036.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid386.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1125.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid350.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid376.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate430.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA428.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water57.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2'-MethoxyacetophenoneCOC1=CC=CC=C1C(C)=O1972.6Standard polar33892256
2'-MethoxyacetophenoneCOC1=CC=CC=C1C(C)=O1236.0Standard non polar33892256
2'-MethoxyacetophenoneCOC1=CC=CC=C1C(C)=O1294.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2'-Methoxyacetophenone EI-B (Non-derivatized)splash10-000i-1900000000-6443b194d03145c7999d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2'-Methoxyacetophenone EI-B (Non-derivatized)splash10-000i-9700000000-676b8bbe30b58c5fa7622017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2'-Methoxyacetophenone EI-B (Non-derivatized)splash10-0f79-4900000000-59d6a384245d2a17b94f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2'-Methoxyacetophenone EI-B (Non-derivatized)splash10-000i-1900000000-6443b194d03145c7999d2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2'-Methoxyacetophenone EI-B (Non-derivatized)splash10-000i-9700000000-676b8bbe30b58c5fa7622018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2'-Methoxyacetophenone EI-B (Non-derivatized)splash10-0f79-4900000000-59d6a384245d2a17b94f2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2'-Methoxyacetophenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0k9l-8900000000-f580fdffa3bba057a2dd2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2'-Methoxyacetophenone 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'-Methoxyacetophenone 10V, Positive-QTOFsplash10-0udi-0900000000-24627af0d8859d03c5022017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Methoxyacetophenone 20V, Positive-QTOFsplash10-0udi-0900000000-4042e97c1254818af3922017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Methoxyacetophenone 40V, Positive-QTOFsplash10-0udi-9700000000-fc01695d91bb76cc9c282017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Methoxyacetophenone 10V, Negative-QTOFsplash10-0002-0900000000-4ab35322eac67f74ebc12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Methoxyacetophenone 20V, Negative-QTOFsplash10-0002-0900000000-24dc5d5fbdd6bbcd33442017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Methoxyacetophenone 40V, Negative-QTOFsplash10-0a4i-9600000000-c50f1cda37d00a2c406b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Methoxyacetophenone 10V, Positive-QTOFsplash10-0ue9-1900000000-be58d2f1f61cecb1fe112021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Methoxyacetophenone 20V, Positive-QTOFsplash10-053r-3900000000-016186de0057ac5ef6d32021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Methoxyacetophenone 40V, Positive-QTOFsplash10-0006-9000000000-c12f2945795b0932e85e2021-09-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Methoxyacetophenone 10V, Negative-QTOFsplash10-0002-0900000000-e0b12c10ffeec106d7592021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Methoxyacetophenone 20V, Negative-QTOFsplash10-052b-2900000000-31150f5a720096af75f92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2'-Methoxyacetophenone 40V, Negative-QTOFsplash10-00mo-9400000000-b22d3bf1fb07173a22d32021-09-25Wishart 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
  • 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 IDFDB010501
KNApSAcK IDNot Available
Chemspider ID13835161
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound68481
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1056461
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.. .