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Showing metabocard for 2-Aminoacetophenone (HMDB0032628)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:50:52 UTC
Update Date2023-02-21 17:22:32 UTC
HMDB IDHMDB0032628
Secondary Accession Numbers
  • HMDB32628
Metabolite Identification
Common Name2-Aminoacetophenone
Description2-Aminoacetophenone 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. 2-Aminoacetophenone is found, on average, in the highest concentration within beer. 2-Aminoacetophenone has also been detected, but not quantified in, several different foods, such as taco, tortilla chip, corns (Zea mays), tortilla, and breakfast cereal. This could make 2-aminoacetophenone a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Aminoacetophenone.
Structure
Data?1677000152
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032628 (2-Aminoacetophenone)


  Mrv0541 05061306362D          

 10 10  0  0  0  0            999 V2000
    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
    1.4289    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
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3D MOL for HMDB0032628 (2-Aminoacetophenone)

HMDB0032628
     RDKit          3D
2-Aminoacetophenone
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.5276    0.9222   -0.3899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951   -0.4832   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -1.0678   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506   -2.3508   -0.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -0.4501   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -1.2351   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -0.6920   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    0.6511    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    1.4464    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089    0.8879   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599    1.3722   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    1.2030    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -0.6851   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758   -0.9792    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -2.3174   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -1.3354   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    1.0110    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    2.5204    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219    1.5819   -0.0508 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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3D SDF for HMDB0032628 (2-Aminoacetophenone)


  Mrv0541 05061306362D          

 10 10  0  0  0  0            999 V2000
    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
    1.4289    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 N   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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032628

> <DATABASE_NAME>
hmdb

> <SMILES>
NCC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2

> <INCHI_KEY>
HEQOJEGTZCTHCF-UHFFFAOYSA-N

> <FORMULA>
C8H9NO

> <MOLECULAR_WEIGHT>
135.1632

> <EXACT_MASS>
135.068413915

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.373818048415469

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-1-phenylethan-1-one

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.606763492

> <ALOGPS_LOGS>
-1.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.271790582748917

> <JCHEM_PKA_STRONGEST_BASIC>
7.303567015470292

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
39.8205

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.68e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phenacylamine

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0032628 (2-Aminoacetophenone)

HMDB0032628
     RDKit          3D
2-Aminoacetophenone
 19 19  0  0  0  0  0  0  0  0999 V2000
   -2.5276    0.9222   -0.3899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951   -0.4832   -0.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -1.0678   -0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0506   -2.3508   -0.7218 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2115   -0.4501   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726   -1.2351   -0.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -0.6920   -0.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    0.6511    0.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    1.4464    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4089    0.8879   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2599    1.3722   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    1.2030    0.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111   -0.6851   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0758   -0.9792    0.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -2.3174   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752   -1.3354   -0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    1.0110    0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762    2.5204    0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4219    1.5819   -0.0508 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
 10 19  1  0
M  END
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PDB for HMDB0032628 (2-Aminoacetophenone)

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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   4.620   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       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.667   6.160   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    7                                                       
CONECT    6    8    9                                                       
CONECT    7    4    5    8                                                  
CONECT    8    6    7   10                                                  
CONECT    9    6                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0032628 (2-Aminoacetophenone)

COMPND    HMDB0032628
HETATM    1  N1  UNL     1      -2.528   0.922  -0.390  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.395  -0.483  -0.589  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.069  -1.068  -0.528  1.00  0.00           C  
HETATM    4  O1  UNL     1      -1.051  -2.351  -0.722  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.211  -0.450  -0.289  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.373  -1.235  -0.277  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.611  -0.692  -0.054  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.791   0.651   0.171  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.674   1.446   0.166  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.409   0.888  -0.063  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.260   1.372  -0.980  1.00  0.00           H  
HETATM   12  H2  UNL     1      -2.704   1.203   0.597  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.911  -0.685  -1.578  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.076  -0.979   0.178  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.299  -2.317  -0.451  1.00  0.00           H  
HETATM   16  H6  UNL     1       3.475  -1.335  -0.055  1.00  0.00           H  
HETATM   17  H7  UNL     1       3.796   1.011   0.340  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.776   2.520   0.341  1.00  0.00           H  
HETATM   19  H9  UNL     1      -0.422   1.582  -0.051  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3   13   14
CONECT    3    4    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   19
END
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SMILES for HMDB0032628 (2-Aminoacetophenone)

NCC(=O)C1=CC=CC=C1
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INCHI for HMDB0032628 (2-Aminoacetophenone)

InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-amino-1-Phenyl-ethanoneHMDB
2-amino-1-Phenylethan-1-oneHMDB
2-amino-1-PhenylethanoneHMDB
2-amino-1-Phenylethanone, 9ciHMDB
alpha-AminoacetophenoneHMDB
alpha-AminoactophenoneHMDB
alpha-DemethylcathinoneHMDB
BenzoylmethylamineHMDB
Omega-aminoacetophenoneHMDB
PhenacylamineHMDB
PhenomydrolHMDB
Ortho-aminoacetophenoneMeSH
2-Aminoacetophenone hydrochlorideMeSH
2-AminoacetophenoneMeSH
O-AminoacetophenoneMeSH
Chemical FormulaC8H9NO
Average Molecular Weight135.1632
Monoisotopic Molecular Weight135.068413915
IUPAC Name2-amino-1-phenylethan-1-one
Traditional Namephenacylamine
CAS Registry Number613-89-8
SMILES
NCC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C8H9NO/c9-6-8(10)7-4-2-1-3-5-7/h1-5H,6,9H2
InChI KeyHEQOJEGTZCTHCF-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
  • Aryl alkyl ketone
  • Benzoyl
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha-aminoketone
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point20 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available126.194http://allccs.zhulab.cn/database/detail?ID=AllCCS00001342
Predicted Molecular Properties
PropertyValueSource
Water Solubility5.68 g/LALOGPS
logP0.3ALOGPS
logP0.61ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)18.27ChemAxon
pKa (Strongest Basic)7.3ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity39.82 m³·mol⁻¹ChemAxon
Polarizability14.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+128.79831661259
DarkChem[M-H]-125.30331661259
DeepCCS[M+H]+126.9630932474
DeepCCS[M-H]-123.45230932474
DeepCCS[M-2H]-160.70630932474
DeepCCS[M+Na]+136.03430932474
AllCCS[M+H]+128.632859911
AllCCS[M+H-H2O]+124.032859911
AllCCS[M+NH4]+133.032859911
AllCCS[M+Na]+134.332859911
AllCCS[M-H]-127.732859911
AllCCS[M+Na-2H]-129.332859911
AllCCS[M+HCOO]-131.232859911

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, 2022.2.05 minutes32390414
Predicted by Siyang on May 30, 20229.416 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.65 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid142.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid945.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid333.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid107.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid197.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid81.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid265.3 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 Acid315.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)441.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid729.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid254.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid819.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid212.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid254.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate418.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA332.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water117.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-AminoacetophenoneNCC(=O)C1=CC=CC=C12004.7Standard polar33892256
2-AminoacetophenoneNCC(=O)C1=CC=CC=C11209.9Standard non polar33892256
2-AminoacetophenoneNCC(=O)C1=CC=CC=C11319.4Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2-Aminoacetophenone,1TMS,isomer #1C[Si](C)(C)NCC(=O)C1=CC=CC=C11501.8Semi standard non polar33892256
2-Aminoacetophenone,1TMS,isomer #1C[Si](C)(C)NCC(=O)C1=CC=CC=C11594.1Standard non polar33892256
2-Aminoacetophenone,2TMS,isomer #1C[Si](C)(C)N(CC(=O)C1=CC=CC=C1)[Si](C)(C)C1620.2Semi standard non polar33892256
2-Aminoacetophenone,2TMS,isomer #1C[Si](C)(C)N(CC(=O)C1=CC=CC=C1)[Si](C)(C)C1737.9Standard non polar33892256
2-Aminoacetophenone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC(=O)C1=CC=CC=C11722.8Semi standard non polar33892256
2-Aminoacetophenone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCC(=O)C1=CC=CC=C11790.7Standard non polar33892256
2-Aminoacetophenone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2072.9Semi standard non polar33892256
2-Aminoacetophenone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CC(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C2131.1Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminoacetophenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a59-9600000000-a3b879f38e688b33b8062017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminoacetophenone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Aminoacetophenone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 2-Aminoacetophenone 35V, Positive-QTOFsplash10-00kf-9600000000-ea61c4ee78d82948857f2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetophenone 10V, Positive-QTOFsplash10-000i-0900000000-4055cf6bf3741e64c2fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetophenone 20V, Positive-QTOFsplash10-052r-1900000000-fe8c028bf9148b2210092016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetophenone 40V, Positive-QTOFsplash10-0a4i-9600000000-b639afdfc2da923d6cbf2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetophenone 10V, Negative-QTOFsplash10-001i-0900000000-8cc6da6ec2425d13e52e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetophenone 20V, Negative-QTOFsplash10-001i-2900000000-3e63348fbd9566cf23462016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetophenone 40V, Negative-QTOFsplash10-056r-9400000000-2b14519cce48d70bde992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetophenone 10V, Negative-QTOFsplash10-001i-0900000000-4ede76c629e01553f4b62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetophenone 20V, Negative-QTOFsplash10-003r-3900000000-6268ed5e1d93a64e69912021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetophenone 40V, Negative-QTOFsplash10-004i-9300000000-3b53fb23ced97e90d2232021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetophenone 10V, Positive-QTOFsplash10-00kr-0900000000-ce00ef7277b327ca87992021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetophenone 20V, Positive-QTOFsplash10-00kf-9600000000-fb3fcfa37bd29f6bf2912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Aminoacetophenone 40V, Positive-QTOFsplash10-0fvl-9100000000-bc4e547476f737649cd22021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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+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 IDFDB010572
KNApSAcK IDNot Available
Chemspider ID11458
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound11952
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.. .