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Showing metabocard for 4-Phenyl-2-butanol (HMDB0031613)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:22 UTC
Update Date2023-02-21 17:21:00 UTC
HMDB IDHMDB0031613
Secondary Accession Numbers
  • HMDB31613
Metabolite Identification
Common Name4-Phenyl-2-butanol
Description4-Phenyl-2-butanol, also known as fema 2879, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review very few articles have been published on 4-Phenyl-2-butanol.
Structure
Data?1677000060
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031613 (4-Phenyl-2-butanol)


  Mrv0541 05061306022D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  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
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
Download

3D MOL for HMDB0031613 (4-Phenyl-2-butanol)

HMDB0031613
     RDKit          3D
4-Phenyl-2-butanol
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.1058    0.1697    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -0.3511    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -1.7192    0.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727    0.3792   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -0.0906   -1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    0.0585   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -0.9605    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -0.8281    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    0.3117    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    1.3457    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569    1.2042   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585    1.1505    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8184    0.2602    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -0.5474    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -0.2194    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -2.2380    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922    0.1513   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    1.4793   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    0.4459   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682   -1.1663   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -1.8917    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -1.6516    1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    0.4240    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    2.2299    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    2.0537   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
M  END
Download

3D SDF for HMDB0031613 (4-Phenyl-2-butanol)


  Mrv0541 05061306022D          

 11 11  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
  9  1  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
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031613

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3

> <INCHI_KEY>
GDWRKZLROIFUML-UHFFFAOYSA-N

> <FORMULA>
C10H14O

> <MOLECULAR_WEIGHT>
150.2176

> <EXACT_MASS>
150.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.779714132971453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-phenylbutan-2-ol

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.355700943333333

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.65293451003689

> <JCHEM_PKA_STRONGEST_BASIC>
-2.513206445309864

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
46.6487

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-4-phenylbutane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031613 (4-Phenyl-2-butanol)

HMDB0031613
     RDKit          3D
4-Phenyl-2-butanol
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.1058    0.1697    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8030   -0.3511    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9294   -1.7192    0.1289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727    0.3792   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -0.0906   -1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    0.0585   -0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -0.9605    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5274   -0.8281    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    0.3117    0.8539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9074    1.3457    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569    1.2042   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585    1.1505    1.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8184    0.2602    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -0.5474    1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063   -0.2194    1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7089   -2.2380    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922    0.1513   -1.6422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    1.4793   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0879    0.4459   -2.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682   -1.1663   -1.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8014   -1.8917    0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201   -1.6516    1.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972    0.4240    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5122    2.2299    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    2.0537   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
M  END
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PDB for HMDB0031613 (4-Phenyl-2-butanol)

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   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   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       0.000   4.620   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  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3   10                                                       
CONECT    6    4   10                                                       
CONECT    7    8    9                                                       
CONECT    8    7   10                                                       
CONECT    9    1    7   11                                                  
CONECT   10    5    6    8                                                  
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0031613 (4-Phenyl-2-butanol)

COMPND    HMDB0031613
HETATM    1  C1  UNL     1      -3.106   0.170   0.976  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.803  -0.351   0.379  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.929  -1.719   0.129  1.00  0.00           O  
HETATM    4  C3  UNL     1      -1.473   0.379  -0.899  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.203  -0.091  -1.522  1.00  0.00           C  
HETATM    6  C5  UNL     1       0.998   0.058  -0.712  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.397  -0.961   0.120  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.527  -0.828   0.890  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.288   0.312   0.854  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.907   1.346   0.028  1.00  0.00           C  
HETATM   11  C10 UNL     1       1.757   1.204  -0.752  1.00  0.00           C  
HETATM   12  H1  UNL     1      -2.959   1.151   1.468  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.818   0.260   0.158  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.446  -0.547   1.753  1.00  0.00           H  
HETATM   15  H4  UNL     1      -1.006  -0.219   1.109  1.00  0.00           H  
HETATM   16  H5  UNL     1      -1.709  -2.238   0.943  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.292   0.151  -1.642  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.523   1.479  -0.764  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.088   0.446  -2.501  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.368  -1.166  -1.825  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.801  -1.892   0.166  1.00  0.00           H  
HETATM   22  H11 UNL     1       2.820  -1.652   1.540  1.00  0.00           H  
HETATM   23  H12 UNL     1       4.197   0.424   1.470  1.00  0.00           H  
HETATM   24  H13 UNL     1       3.512   2.230   0.011  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.518   2.054  -1.377  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7    7   11
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   23
CONECT   10   11   11   24
CONECT   11   25
END
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SMILES for HMDB0031613 (4-Phenyl-2-butanol)

CC(O)CCC1=CC=CC=C1
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INCHI for HMDB0031613 (4-Phenyl-2-butanol)

InChI=1S/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
a-Methylbenzenepropanol, 9ciHMDB
FEMA 2879HMDB
4-PhenylbutanolHMDB
4-Phenyl-2-butanolMeSH
Chemical FormulaC10H14O
Average Molecular Weight150.2176
Monoisotopic Molecular Weight150.10446507
IUPAC Name4-phenylbutan-2-ol
Traditional Name2-hydroxy-4-phenylbutane
CAS Registry Number2344-70-9
SMILES
CC(O)CCC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H14O/c1-9(11)7-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3
InChI KeyGDWRKZLROIFUML-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Secondary alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point123.00 to 124.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility1885 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP2.131 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.84 g/LALOGPS
logP2.49ALOGPS
logP2.36ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)15.65ChemAxon
pKa (Strongest Basic)-2.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity46.65 m³·mol⁻¹ChemAxon
Polarizability17.78 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]+133.97331661259
DarkChem[M-H]-130.71531661259
DeepCCS[M+H]+132.430932474
DeepCCS[M-H]-128.89130932474
DeepCCS[M-2H]-166.1930932474
DeepCCS[M+Na]+141.61230932474
AllCCS[M+H]+133.332859911
AllCCS[M+H-H2O]+128.732859911
AllCCS[M+NH4]+137.532859911
AllCCS[M+Na]+138.732859911
AllCCS[M-H]-135.932859911
AllCCS[M+Na-2H]-137.432859911
AllCCS[M+HCOO]-139.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-Phenyl-2-butanolCC(O)CCC1=CC=CC=C11994.2Standard polar33892256
4-Phenyl-2-butanolCC(O)CCC1=CC=CC=C11235.7Standard non polar33892256
4-Phenyl-2-butanolCC(O)CCC1=CC=CC=C11262.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Phenyl-2-butanol,1TMS,isomer #1CC(CCC1=CC=CC=C1)O[Si](C)(C)C1363.8Semi standard non polar33892256
4-Phenyl-2-butanol,1TBDMS,isomer #1CC(CCC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C1591.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4-Phenyl-2-butanol EI-B (Non-derivatized)splash10-00kf-9600000000-1f41f661aea293fbf7182017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Phenyl-2-butanol EI-B (Non-derivatized)splash10-00kf-9600000000-1f41f661aea293fbf7182018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Phenyl-2-butanol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9300000000-9d0efa0388c40f01255a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Phenyl-2-butanol GC-MS (1 TMS) - 70eV, Positivesplash10-0596-9210000000-9ff084c29cc8e1f04d8d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Phenyl-2-butanol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Phenyl-2-butanol 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-Phenyl-2-butanol 10V, Positive-QTOFsplash10-001i-0900000000-a5ebc3cc91f8233d687c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenyl-2-butanol 20V, Positive-QTOFsplash10-001i-4900000000-dbf038c5860f5857eff12016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenyl-2-butanol 40V, Positive-QTOFsplash10-0006-9300000000-ea3f19ced56aa7d2a78b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenyl-2-butanol 10V, Negative-QTOFsplash10-0002-0900000000-89316e615709531c85922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenyl-2-butanol 20V, Negative-QTOFsplash10-000t-0900000000-cae4eb03cfff6de154ce2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenyl-2-butanol 40V, Negative-QTOFsplash10-0a5c-9800000000-4d9decff5c9596e2bcd02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenyl-2-butanol 10V, Negative-QTOFsplash10-0002-0900000000-83388270479cb8ac44c82021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenyl-2-butanol 20V, Negative-QTOFsplash10-0a4i-5900000000-df5072ae9c316edf0cb62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenyl-2-butanol 40V, Negative-QTOFsplash10-002f-9000000000-036c36d1847cd31c3a132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenyl-2-butanol 10V, Positive-QTOFsplash10-0536-9700000000-07af252aa337eaee507c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenyl-2-butanol 20V, Positive-QTOFsplash10-0a6u-9500000000-66075bd2541e431a4b602021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenyl-2-butanol 40V, Positive-QTOFsplash10-0006-9100000000-114285a65892da3efa6a2021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 IDFDB008250
KNApSAcK IDNot Available
Chemspider ID55241
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61302
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1033831
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.. .