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Showing metabocard for 2,4'-Dihydroxyacetophenone (HMDB0029657)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:31:51 UTC
Update Date2023-02-21 17:18:57 UTC
HMDB IDHMDB0029657
Secondary Accession Numbers
  • HMDB29657
Metabolite Identification
Common Name2,4'-Dihydroxyacetophenone
Description2,4'-Dihydroxyacetophenone, also known as 4-hydroxyphenacyl alcohol, 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. 2,4'-Dihydroxyacetophenone exists in all living organisms, ranging from bacteria to humans. 2,4'-Dihydroxyacetophenone is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on 2,4'-Dihydroxyacetophenone.
Structure
Data?1676999937
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0029657 (2,4'-Dihydroxyacetophenone)


  Mrv0541 02241215022D          

 11 11  0  0  0  0            999 V2000
   -1.0309   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    0.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434   -0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0029657 (2,4'-Dihydroxyacetophenone)

HMDB0029657
     RDKit          3D
2,4'-Dihydroxyacetophenone
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4881    1.1861    0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    0.1942   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -1.0039   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636   -0.7465   -0.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    0.2216   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621   -0.8412   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -0.7746   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564    0.3536    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367    0.4909    0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597    1.4260    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    1.3614    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -1.8930   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.1448   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    0.2343   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -1.7553   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -1.6141   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539   -0.2660    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    2.3250    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    2.2466    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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3D SDF for HMDB0029657 (2,4'-Dihydroxyacetophenone)


  Mrv0541 02241215022D          

 11 11  0  0  0  0            999 V2000
   -1.0309   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4434    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    0.0416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434   -0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    0.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029657

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(=O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2

> <INCHI_KEY>
KLAKIAVEMQMVBT-UHFFFAOYSA-N

> <FORMULA>
C8H8O3

> <MOLECULAR_WEIGHT>
152.1473

> <EXACT_MASS>
152.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.937260745859952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-1-(4-hydroxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.41007996699999993

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.88483933345847

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.692871526658975

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3147246180318426

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
40.143899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxyacetophenone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0029657 (2,4'-Dihydroxyacetophenone)

HMDB0029657
     RDKit          3D
2,4'-Dihydroxyacetophenone
 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4881    1.1861    0.2225 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7914    0.1942   -0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4998   -1.0039   -0.6411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8636   -0.7465   -0.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    0.2216   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4621   -0.8412   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -0.7746   -0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564    0.3536    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8367    0.4909    0.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597    1.4260    0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2633    1.3614    0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -1.8930   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.1448   -1.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9964    0.2343   -0.6596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0349   -1.7553   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -1.6141   -0.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4539   -0.2660    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1409    2.3250    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693    2.2466    0.7763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11  5  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  6 15  1  0
  7 16  1  0
  9 17  1  0
 10 18  1  0
 11 19  1  0
M  END
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PDB for HMDB0029657 (2,4'-Dihydroxyacetophenone)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.924  -1.308   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.694   0.078   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.924   1.308   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.384   1.308   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.384   0.078   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.384  -1.308   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.234   0.078   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.694  -1.308   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.924   0.078   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.694   1.308   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.234   1.308   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    1    5                                                       
CONECT    7    2                                                            
CONECT    8    9                                                            
CONECT    9    5    8   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0029657 (2,4'-Dihydroxyacetophenone)

COMPND    HMDB0029657
HETATM    1  O1  UNL     1       2.488   1.186   0.223  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.791   0.194  -0.126  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.500  -1.004  -0.641  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.864  -0.747  -0.623  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.329   0.222  -0.025  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.462  -0.841  -0.395  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.855  -0.775  -0.284  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.456   0.354   0.198  1.00  0.00           C  
HETATM    9  O3  UNL     1      -3.837   0.491   0.336  1.00  0.00           O  
HETATM   10  C7  UNL     1      -1.660   1.426   0.571  1.00  0.00           C  
HETATM   11  C8  UNL     1      -0.263   1.361   0.460  1.00  0.00           C  
HETATM   12  H1  UNL     1       2.267  -1.893  -0.019  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.128  -1.145  -1.696  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.996   0.234  -0.660  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.035  -1.755  -0.782  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.469  -1.614  -0.577  1.00  0.00           H  
HETATM   17  H6  UNL     1      -4.454  -0.266   0.076  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.141   2.325   0.955  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.269   2.247   0.776  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    5
CONECT    3    4   12   13
CONECT    4   14
CONECT    5    6    6   11
CONECT    6    7   15
CONECT    7    8    8   16
CONECT    8    9   10
CONECT    9   17
CONECT   10   11   11   18
CONECT   11   19
END
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SMILES for HMDB0029657 (2,4'-Dihydroxyacetophenone)

OCC(=O)C1=CC=C(O)C=C1
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INCHI for HMDB0029657 (2,4'-Dihydroxyacetophenone)

InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-Hydroxyphenacyl alcoholChEBI
2-Hydroxy-1-(4-hydroxyphenyl)ethanone, 9ciHMDB
Hydroxymethyl P-hydroxyphenyl ketoneHMDB
P-HydroxybenzoylcarbinolHMDB
P-Hydroxyphenacyl alcoholHMDB
Chemical FormulaC8H8O3
Average Molecular Weight152.1473
Monoisotopic Molecular Weight152.047344122
IUPAC Name2-hydroxy-1-(4-hydroxyphenyl)ethan-1-one
Traditional Name2,4-dihydroxyacetophenone
CAS Registry Number5706-85-4
SMILES
OCC(=O)C1=CC=C(O)C=C1
InChI Identifier
InChI=1S/C8H8O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4,9-10H,5H2
InChI KeyKLAKIAVEMQMVBT-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
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Alpha-hydroxy ketone
  • Organic oxide
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility11.3 g/LALOGPS
logP0.65ALOGPS
logP0.41ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)7.69ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.14 m³·mol⁻¹ChemAxon
Polarizability14.94 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]+134.21231661259
DarkChem[M-H]-130.97731661259
DeepCCS[M+H]+133.27730932474
DeepCCS[M-H]-129.4530932474
DeepCCS[M-2H]-167.0630932474
DeepCCS[M+Na]+142.59830932474
AllCCS[M+H]+132.332859911
AllCCS[M+H-H2O]+127.832859911
AllCCS[M+NH4]+136.532859911
AllCCS[M+Na]+137.732859911
AllCCS[M-H]-130.332859911
AllCCS[M+Na-2H]-131.632859911
AllCCS[M+HCOO]-133.132859911

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. 2.39 minutes32390414
Predicted by Siyang on May 30, 20229.7794 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.38 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1252.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid320.8 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid101.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid191.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid95.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid328.5 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 Acid346.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)115.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid733.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid286.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid997.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid235.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid285.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate487.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA230.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water176.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,4'-DihydroxyacetophenoneOCC(=O)C1=CC=C(O)C=C12549.6Standard polar33892256
2,4'-DihydroxyacetophenoneOCC(=O)C1=CC=C(O)C=C11487.5Standard non polar33892256
2,4'-DihydroxyacetophenoneOCC(=O)C1=CC=C(O)C=C11622.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
2,4'-Dihydroxyacetophenone,1TMS,isomer #1C[Si](C)(C)OCC(=O)C1=CC=C(O)C=C11697.4Semi standard non polar33892256
2,4'-Dihydroxyacetophenone,1TMS,isomer #2C[Si](C)(C)OC1=CC=C(C(=O)CO)C=C11683.4Semi standard non polar33892256
2,4'-Dihydroxyacetophenone,2TMS,isomer #1C[Si](C)(C)OCC(=O)C1=CC=C(O[Si](C)(C)C)C=C11807.5Semi standard non polar33892256
2,4'-Dihydroxyacetophenone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)C1=CC=C(O)C=C11943.0Semi standard non polar33892256
2,4'-Dihydroxyacetophenone,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1=CC=C(C(=O)CO)C=C11948.8Semi standard non polar33892256
2,4'-Dihydroxyacetophenone,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OCC(=O)C1=CC=C(O[Si](C)(C)C(C)(C)C)C=C12257.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,4'-Dihydroxyacetophenone GC-MS (Non-derivatized) - 70eV, Positivesplash10-00di-0900000000-2cb74386d713a0f23a6a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4'-Dihydroxyacetophenone GC-MS (2 TMS) - 70eV, Positivesplash10-0006-5920000000-e1c798e259cf216f32822017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,4'-Dihydroxyacetophenone 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 - 2,4'-Dihydroxyacetophenone 10V, Positive-QTOFsplash10-0udi-0900000000-0b49f24b5d5328cad8162015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4'-Dihydroxyacetophenone 20V, Positive-QTOFsplash10-0udi-1900000000-aeb33fe3a067eca0da312015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4'-Dihydroxyacetophenone 40V, Positive-QTOFsplash10-06fs-9200000000-8d2f72862a9a4c2ec69f2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4'-Dihydroxyacetophenone 10V, Negative-QTOFsplash10-0udi-0900000000-8adaa6a138897ea5ac892015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4'-Dihydroxyacetophenone 20V, Negative-QTOFsplash10-0ukc-4900000000-4edff95ebe38c18499f42015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4'-Dihydroxyacetophenone 40V, Negative-QTOFsplash10-0006-9100000000-63b3f3fc2c25424c6e622015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4'-Dihydroxyacetophenone 10V, Negative-QTOFsplash10-0udl-3900000000-8c9dd882d914a599eb302021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4'-Dihydroxyacetophenone 20V, Negative-QTOFsplash10-0fdo-5900000000-971d4a6ec6605e3bdb272021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4'-Dihydroxyacetophenone 40V, Negative-QTOFsplash10-0006-9000000000-fead3019985d7c848de22021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4'-Dihydroxyacetophenone 10V, Positive-QTOFsplash10-0f79-1900000000-c292b54a2385b72b88d22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4'-Dihydroxyacetophenone 20V, Positive-QTOFsplash10-052u-2900000000-0e6147821becd663c1882021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,4'-Dihydroxyacetophenone 40V, Positive-QTOFsplash10-0uxr-9300000000-1e77001896cfd8ec6b852021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C 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]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB000831
KNApSAcK IDNot Available
Chemspider ID389088
KEGG Compound IDC13635
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound440082
PDB IDNot Available
ChEBI ID35164
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.. .