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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2017-08-01 02:14:26 UTC

Update Date

2023-02-21 17:31:13 UTC

HMDB ID

HMDB0094661

Secondary Accession Numbers

HMDB94661

Metabolite Identification

Common Name

1-Phenyl-2-hexanone

Description

1-Phenyl-2-hexanone, also known as benzyl butyl ketone, 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 1-Phenyl-2-hexanone.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0094661
     RDKit          3D
1-Phenyl-2-hexanone
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.9719    0.6670    1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -0.0776    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    0.4461   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -0.2064   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -0.0292   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    0.6379    0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945   -0.6428   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -0.2946   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   -1.0802    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -0.7806    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4347    0.3734    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165    1.1697   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532    0.8681   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    0.4558    2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    1.7549    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    0.2942    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907   -1.1499    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    0.0290    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    0.3474   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    1.5481   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    0.2357   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -1.3162   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -0.2264   -2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -1.7430   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.9883    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054   -1.4461    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575    0.6325    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    2.0704   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    1.5064   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
M  END

HMDB0094661
     RDKit          3D
1-Phenyl-2-hexanone
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.9719    0.6670    1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -0.0776    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    0.4461   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -0.2064   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -0.0292   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    0.6379    0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945   -0.6428   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -0.2946   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   -1.0802    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -0.7806    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4347    0.3734    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165    1.1697   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532    0.8681   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    0.4558    2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    1.7549    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    0.2942    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907   -1.1499    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    0.0290    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    0.3474   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    1.5481   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    0.2357   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -1.3162   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -0.2264   -2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -1.7430   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.9883    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054   -1.4461    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575    0.6325    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    2.0704   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    1.5064   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
M  END

HEADER    PROTEIN                                 01-AUG-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-AUG-17         0                                  
HETATM    1  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.670   3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670   6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003   6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      10.669   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    9                                                       
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   11                                                       
CONECT    8    6   11                                                       
CONECT    9    3   12                                                       
CONECT   10   11   12                                                       
CONECT   11    7    8   10                                                  
CONECT   12    9   10   13                                                  
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

COMPND    HMDB0094661
HETATM    1  C1  UNL     1       3.972   0.667   1.795  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.858  -0.078   1.048  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.808   0.446  -0.359  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.761  -0.206  -1.207  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.377  -0.029  -0.728  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.168   0.638   0.264  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.795  -0.643  -1.419  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.054  -0.295  -0.711  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.586  -1.080   0.293  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.751  -0.781   0.967  1.00  0.00           C  
HETATM   11  C10 UNL     1      -4.435   0.373   0.625  1.00  0.00           C  
HETATM   12  C11 UNL     1      -3.916   1.170  -0.376  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.753   0.868  -1.047  1.00  0.00           C  
HETATM   14  H1  UNL     1       3.919   0.456   2.879  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.929   1.755   1.595  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.934   0.294   1.344  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.191  -1.150   1.033  1.00  0.00           H  
HETATM   18  H5  UNL     1       1.910   0.029   1.590  1.00  0.00           H  
HETATM   19  H6  UNL     1       3.816   0.347  -0.825  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.643   1.548  -0.286  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.825   0.236  -2.222  1.00  0.00           H  
HETATM   22  H9  UNL     1       1.926  -1.316  -1.299  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.827  -0.226  -2.463  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.631  -1.743  -1.437  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.011  -1.988   0.532  1.00  0.00           H  
HETATM   26  H13 UNL     1      -4.105  -1.446   1.742  1.00  0.00           H  
HETATM   27  H14 UNL     1      -5.357   0.633   1.142  1.00  0.00           H  
HETATM   28  H15 UNL     1      -4.457   2.070  -0.637  1.00  0.00           H  
HETATM   29  H16 UNL     1      -2.357   1.506  -1.834  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4   19   20
CONECT    4    5   21   22
CONECT    5    6    6    7
CONECT    7    8   23   24
CONECT    8    9    9   13
CONECT    9   10   25
CONECT   10   11   11   26
CONECT   11   12   27
CONECT   12   13   13   28
CONECT   13   29
END

HMDB0094661
     RDKit          3D
1-Phenyl-2-hexanone
 29 29  0  0  0  0  0  0  0  0999 V2000
    3.9719    0.6670    1.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -0.0776    1.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    0.4461   -0.3587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7614   -0.2064   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3774   -0.0292   -0.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1684    0.6379    0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945   -0.6428   -1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0540   -0.2946   -0.7108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5865   -1.0802    0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7514   -0.7806    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4347    0.3734    0.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9165    1.1697   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532    0.8681   -1.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    0.4558    2.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    1.7549    1.5953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9342    0.2942    1.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1907   -1.1499    1.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9098    0.0290    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8156    0.3474   -0.8246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    1.5481   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    0.2357   -2.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9259   -1.3162   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -0.2264   -2.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6307   -1.7430   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -1.9883    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1054   -1.4461    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3575    0.6325    1.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4571    2.0704   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3571    1.5064   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  7 23  1  0
  7 24  1  0
  9 25  1  0
 10 26  1  0
 11 27  1  0
 12 28  1  0
 13 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Benzyl butyl ketone	ChEBI
Benzyl N-butyl ketone	ChEBI

Chemical Formula

C₁₂H₁₆O

Average Molecular Weight

176.259

Monoisotopic Molecular Weight

176.120115135

IUPAC Name

1-phenylhexan-2-one

Traditional Name

1-phenylhexan-2-one

CAS Registry Number

Not Available

SMILES

CCCCC(=O)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C12H16O/c1-2-3-9-12(13)10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3

InChI Key

DYQAZJQDLPPHNB-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Feces (PMID: 24130822)

Source

Exogenous

Exogenous (HMDB: HMDB0094661)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.11	ALOGPS
logP	3.53	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	15.74	ChemAxon
pKa (Strongest Basic)	-7.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	54.75 m³·mol⁻¹	ChemAxon
Polarizability	20.94 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	141.784	31661259
DarkChem	[M-H]-	139.616	31661259
DeepCCS	[M+H]+	143.016	30932474
DeepCCS	[M-H]-	139.187	30932474
DeepCCS	[M-2H]-	176.633	30932474
DeepCCS	[M+Na]+	152.247	30932474
AllCCS	[M+H]+	140.5	32859911
AllCCS	[M+H-H2O]+	136.2	32859911
AllCCS	[M+NH4]+	144.4	32859911
AllCCS	[M+Na]+	145.6	32859911
AllCCS	[M-H]-	145.6	32859911
AllCCS	[M+Na-2H]-	146.6	32859911
AllCCS	[M+HCOO]-	147.8	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
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.	8.09 minutes	32390414
Predicted by Siyang on May 30, 2022	16.9845 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.66 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2357.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	585.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	223.9 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	360.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	373.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	729.9 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	692.7 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	103.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1559.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	547.7 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1477.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	450.5 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	440.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	437.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	470.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	9.4 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Phenyl-2-hexanone	CCCCC(=O)CC1=CC=CC=C1	1977.2	Standard polar	33892256
1-Phenyl-2-hexanone	CCCCC(=O)CC1=CC=CC=C1	1380.7	Standard non polar	33892256
1-Phenyl-2-hexanone	CCCCC(=O)CC1=CC=CC=C1	1409.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1-Phenyl-2-hexanone,1TMS,isomer #1	CCCCC(=CC1=CC=CC=C1)O[Si](C)(C)C	1595.5	Semi standard non polar	33892256
1-Phenyl-2-hexanone,1TMS,isomer #1	CCCCC(=CC1=CC=CC=C1)O[Si](C)(C)C	1591.4	Standard non polar	33892256
1-Phenyl-2-hexanone,1TMS,isomer #1	CCCCC(=CC1=CC=CC=C1)O[Si](C)(C)C	1857.7	Standard polar	33892256
1-Phenyl-2-hexanone,1TMS,isomer #2	CCCC=C(CC1=CC=CC=C1)O[Si](C)(C)C	1564.3	Semi standard non polar	33892256
1-Phenyl-2-hexanone,1TMS,isomer #2	CCCC=C(CC1=CC=CC=C1)O[Si](C)(C)C	1515.4	Standard non polar	33892256
1-Phenyl-2-hexanone,1TMS,isomer #2	CCCC=C(CC1=CC=CC=C1)O[Si](C)(C)C	1807.5	Standard polar	33892256
1-Phenyl-2-hexanone,1TBDMS,isomer #1	CCCCC(=CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	1851.8	Semi standard non polar	33892256
1-Phenyl-2-hexanone,1TBDMS,isomer #1	CCCCC(=CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	1796.1	Standard non polar	33892256
1-Phenyl-2-hexanone,1TBDMS,isomer #1	CCCCC(=CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	2010.9	Standard polar	33892256
1-Phenyl-2-hexanone,1TBDMS,isomer #2	CCCC=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	1800.5	Semi standard non polar	33892256
1-Phenyl-2-hexanone,1TBDMS,isomer #2	CCCC=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	1731.6	Standard non polar	33892256
1-Phenyl-2-hexanone,1TBDMS,isomer #2	CCCC=C(CC1=CC=CC=C1)O[Si](C)(C)C(C)(C)C	1960.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenyl-2-hexanone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kf-9300000000-3b30c594d94a48035fda	2017-09-14	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Phenyl-2-hexanone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-2-hexanone 10V, Negative-QTOF	splash10-004i-0900000000-dec2a7dccf694d78ce0f	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-2-hexanone 20V, Negative-QTOF	splash10-004i-3900000000-cee8f2b95fcaef65c994	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-2-hexanone 40V, Negative-QTOF	splash10-002g-9300000000-4f0abde88e079b1173f9	2017-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-2-hexanone 10V, Positive-QTOF	splash10-004i-1900000000-af474b180f1cdba95ca8	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-2-hexanone 20V, Positive-QTOF	splash10-0006-9400000000-4670da9969728c068dba	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-2-hexanone 40V, Positive-QTOF	splash10-0006-9000000000-1a00a95d01414529b8af	2017-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-2-hexanone 10V, Negative-QTOF	splash10-004i-1900000000-9a831bc83cd96a7da3eb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-2-hexanone 20V, Negative-QTOF	splash10-002f-9500000000-8638fe6c1ea7c7ff6460	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-2-hexanone 40V, Negative-QTOF	splash10-0006-9100000000-4e03b1ade8658909d249	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-2-hexanone 10V, Positive-QTOF	splash10-002f-9500000000-061fbb3e9596c0d033db	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-2-hexanone 20V, Positive-QTOF	splash10-0006-9400000000-59b10aed2c050ac2fa74	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Phenyl-2-hexanone 40V, Positive-QTOF	splash10-0006-9400000000-accdc7a2c4780c493d79	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Normal	24130822	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	24922509	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Autism	24130822	details
Feces	Detected but not Quantified	Not Quantified	Children (1-13 years old)	Both	Pervasive Developmental Disorder Not Otherwise Specified	24130822	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) non progressor	24922509	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Immunoglobulin A nephropathy (IgAN) progressor	24922509	details

Associated Disorders and Diseases

Disease References

Autism
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]

Associated OMIM IDs

209850 (Autism)

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30669

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

33191

PDB ID

Not Available

ChEBI ID

145957

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 1-Phenyl-2-hexanone (HMDB0094661)

MOL for HMDB0094661 (1-Phenyl-2-hexanone)

3D MOL for HMDB0094661 (1-Phenyl-2-hexanone)

3D SDF for HMDB0094661 (1-Phenyl-2-hexanone)

3D-SDF for HMDB0094661 (1-Phenyl-2-hexanone)

PDB for HMDB0094661 (1-Phenyl-2-hexanone)

3D PDB for HMDB0094661 (1-Phenyl-2-hexanone)

SMILES for HMDB0094661 (1-Phenyl-2-hexanone)

INCHI for HMDB0094661 (1-Phenyl-2-hexanone)

Structure for HMDB0094661 (1-Phenyl-2-hexanone)

3D Structure for HMDB0094661 (1-Phenyl-2-hexanone)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra