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Showing metabocard for 1,2,3,4-Tetrahydro-6-propanoylpyridine (HMDB0034884)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:48:55 UTC
Update Date2023-02-21 17:24:27 UTC
HMDB IDHMDB0034884
Secondary Accession Numbers
  • HMDB34884
Metabolite Identification
Common Name1,2,3,4-Tetrahydro-6-propanoylpyridine
Description1,2,3,4-Tetrahydro-6-propanoylpyridine belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms. Based on a literature review very few articles have been published on 1,2,3,4-Tetrahydro-6-propanoylpyridine.
Structure
Data?1677000267
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034884 (1,2,3,4-Tetrahydro-6-propanoylpyridine)

1,2,3,4-Tetrahydro-6-propanoylpyridine
  Mrv0541 05061308072D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 N   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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  7  9  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
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3D MOL for HMDB0034884 (1,2,3,4-Tetrahydro-6-propanoylpyridine)

HMDB0034884
     RDKit          3D
1,2,3,4-Tetrahydro-6-propanoylpyridine
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6642   -0.6101    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -0.0879    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206   -0.3020   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -0.8570   -1.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    0.0941   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -0.1286   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    0.3034   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440   -0.0726    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    0.3959    1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    0.7287    0.7238 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -1.6734    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -0.5673   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    0.0367    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -0.5223    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    1.0117    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -0.6176   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -0.0857   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    1.4179   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    0.4154    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -1.1743    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    1.2885    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -0.4241    1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    1.4308    1.1945 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  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
M  END
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3D SDF for HMDB0034884 (1,2,3,4-Tetrahydro-6-propanoylpyridine)

1,2,3,4-Tetrahydro-6-propanoylpyridine
  Mrv0541 05061308072D          

 10 10  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 N   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
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
  7  9  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034884

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(=O)C1=CCCCN1

> <INCHI_IDENTIFIER>
InChI=1S/C8H13NO/c1-2-8(10)7-5-3-4-6-9-7/h5,9H,2-4,6H2,1H3

> <INCHI_KEY>
DOGZYNACXGUDFW-UHFFFAOYSA-N

> <FORMULA>
C8H13NO

> <MOLECULAR_WEIGHT>
139.1949

> <EXACT_MASS>
139.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.828828980096446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(1,4,5,6-tetrahydropyridin-2-yl)propan-1-one

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
1.1975212403333335

> <ALOGPS_LOGS>
-0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.05019813349508

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
42.4118

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1,4,5,6-tetrahydropyridin-2-yl)propan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0034884 (1,2,3,4-Tetrahydro-6-propanoylpyridine)

HMDB0034884
     RDKit          3D
1,2,3,4-Tetrahydro-6-propanoylpyridine
 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6642   -0.6101    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -0.0879    0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3206   -0.3020   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6877   -0.8570   -1.6114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0725    0.0941   -0.4383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -0.1286   -1.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3246    0.3034   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440   -0.0726    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    0.3959    1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5859    0.7287    0.7238 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861   -1.6734    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -0.5673   -1.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    0.0367    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -0.5223    1.4824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4003    1.0117    0.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5909   -0.6176   -2.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -0.0857   -2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670    1.4179   -1.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    0.4154    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9280   -1.1743    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168    1.2885    1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638   -0.4241    1.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0342    1.4308    1.1945 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  1  0
  8  9  1  0
  9 10  1  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
  9 22  1  0
 10 23  1  0
M  END
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PDB for HMDB0034884 (1,2,3,4-Tetrahydro-6-propanoylpyridine)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1,2,3,4-Tetrahydro-6-propanoylpyridine            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    9                                                  
CONECT    7    8    9                                                       
CONECT    8    7                                                            
CONECT    9   10    7    6                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0034884 (1,2,3,4-Tetrahydro-6-propanoylpyridine)

COMPND    HMDB0034884
HETATM    1  C1  UNL     1       3.664  -0.610   0.085  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.319  -0.088   0.512  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.321  -0.302  -0.549  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.688  -0.857  -1.611  1.00  0.00           O  
HETATM    5  C4  UNL     1      -0.073   0.094  -0.438  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.914  -0.129  -1.430  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.325   0.303  -1.247  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.844  -0.073   0.125  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.905   0.396   1.210  1.00  0.00           C  
HETATM   10  N1  UNL     1      -0.586   0.729   0.724  1.00  0.00           N  
HETATM   11  H1  UNL     1       3.786  -1.673   0.405  1.00  0.00           H  
HETATM   12  H2  UNL     1       3.769  -0.567  -1.005  1.00  0.00           H  
HETATM   13  H3  UNL     1       4.467   0.037   0.524  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.031  -0.522   1.482  1.00  0.00           H  
HETATM   15  H5  UNL     1       2.400   1.012   0.675  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.591  -0.618  -2.365  1.00  0.00           H  
HETATM   17  H7  UNL     1      -2.947  -0.086  -2.058  1.00  0.00           H  
HETATM   18  H8  UNL     1      -2.367   1.418  -1.317  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.819   0.415   0.317  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.928  -1.174   0.140  1.00  0.00           H  
HETATM   21  H11 UNL     1      -2.317   1.288   1.752  1.00  0.00           H  
HETATM   22  H12 UNL     1      -1.864  -0.424   1.979  1.00  0.00           H  
HETATM   23  H13 UNL     1       0.034   1.431   1.194  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4    4    5
CONECT    5    6    6   10
CONECT    6    7   16
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   10   21   22
CONECT   10   23
END
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SMILES for HMDB0034884 (1,2,3,4-Tetrahydro-6-propanoylpyridine)

CCC(=O)C1=CCCCN1
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INCHI for HMDB0034884 (1,2,3,4-Tetrahydro-6-propanoylpyridine)

InChI=1S/C8H13NO/c1-2-8(10)7-5-3-4-6-9-7/h5,9H,2-4,6H2,1H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-(1,4,5,6-tetrahydro-2-Pyridinyl)-1-propanone, 9ciHMDB
1-(3,4,5,6-tetrahydro-2-Pyridinyl)-1-propanone, 9ciHMDB
2-PropionyltetrahydropyridineHMDB
PTPHMDB
Chemical FormulaC8H13NO
Average Molecular Weight139.1949
Monoisotopic Molecular Weight139.099714043
IUPAC Name1-(1,4,5,6-tetrahydropyridin-2-yl)propan-1-one
Traditional Name1-(1,4,5,6-tetrahydropyridin-2-yl)propan-1-one
CAS Registry NumberNot Available
SMILES
CCC(=O)C1=CCCCN1
InChI Identifier
InChI=1S/C8H13NO/c1-2-8(10)7-5-3-4-6-9-7/h5,9H,2-4,6H2,1H3
InChI KeyDOGZYNACXGUDFW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassHydropyridines
Direct ParentTetrahydropyridines
Alternative Parents
Substituents
  • Tetrahydropyridine
  • Alpha-aminoketone
  • Ketone
  • Secondary aliphatic amine
  • Enamine
  • Secondary amine
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
Role
Biological role
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 Solubility45 g/LALOGPS
logP1.37ALOGPS
logP1.2ChemAxon
logS-0.49ALOGPS
pKa (Strongest Basic)4.05ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity42.41 m³·mol⁻¹ChemAxon
Polarizability15.83 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+132.38331661259
DarkChem[M-H]-129.2431661259
DeepCCS[M+H]+128.40330932474
DeepCCS[M-H]-124.64330932474
DeepCCS[M-2H]-162.09330932474
DeepCCS[M+Na]+137.41530932474
AllCCS[M+H]+129.532859911
AllCCS[M+H-H2O]+124.832859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-132.932859911
AllCCS[M+Na-2H]-134.632859911
AllCCS[M+HCOO]-136.632859911

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. 3.46 minutes32390414
Predicted by Siyang on May 30, 20229.2662 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.08 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid68.0 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1065.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid287.7 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid110.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid176.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid69.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid256.2 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 Acid307.8 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)330.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid700.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid257.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid904.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid210.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid240.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate570.9 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA285.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water131.2 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1,2,3,4-Tetrahydro-6-propanoylpyridineCCC(=O)C1=CCCCN11915.6Standard polar33892256
1,2,3,4-Tetrahydro-6-propanoylpyridineCCC(=O)C1=CCCCN11161.9Standard non polar33892256
1,2,3,4-Tetrahydro-6-propanoylpyridineCCC(=O)C1=CCCCN11245.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1,2,3,4-Tetrahydro-6-propanoylpyridine,1TMS,isomer #1CC=C(O[Si](C)(C)C)C1=CCCCN11493.8Semi standard non polar33892256
1,2,3,4-Tetrahydro-6-propanoylpyridine,1TMS,isomer #1CC=C(O[Si](C)(C)C)C1=CCCCN11398.5Standard non polar33892256
1,2,3,4-Tetrahydro-6-propanoylpyridine,1TMS,isomer #2CCC(=O)C1=CCCCN1[Si](C)(C)C1476.7Semi standard non polar33892256
1,2,3,4-Tetrahydro-6-propanoylpyridine,1TMS,isomer #2CCC(=O)C1=CCCCN1[Si](C)(C)C1349.0Standard non polar33892256
1,2,3,4-Tetrahydro-6-propanoylpyridine,2TMS,isomer #1CC=C(O[Si](C)(C)C)C1=CCCCN1[Si](C)(C)C1576.5Semi standard non polar33892256
1,2,3,4-Tetrahydro-6-propanoylpyridine,2TMS,isomer #1CC=C(O[Si](C)(C)C)C1=CCCCN1[Si](C)(C)C1496.8Standard non polar33892256
1,2,3,4-Tetrahydro-6-propanoylpyridine,1TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=CCCCN11694.4Semi standard non polar33892256
1,2,3,4-Tetrahydro-6-propanoylpyridine,1TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=CCCCN11590.6Standard non polar33892256
1,2,3,4-Tetrahydro-6-propanoylpyridine,1TBDMS,isomer #2CCC(=O)C1=CCCCN1[Si](C)(C)C(C)(C)C1692.6Semi standard non polar33892256
1,2,3,4-Tetrahydro-6-propanoylpyridine,1TBDMS,isomer #2CCC(=O)C1=CCCCN1[Si](C)(C)C(C)(C)C1578.8Standard non polar33892256
1,2,3,4-Tetrahydro-6-propanoylpyridine,2TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=CCCCN1[Si](C)(C)C(C)(C)C1973.5Semi standard non polar33892256
1,2,3,4-Tetrahydro-6-propanoylpyridine,2TBDMS,isomer #1CC=C(O[Si](C)(C)C(C)(C)C)C1=CCCCN1[Si](C)(C)C(C)(C)C1821.7Standard non polar33892256
Spectra
Biological Properties
Cellular LocationsNot Available
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 IDFDB013459
KNApSAcK IDNot Available
Chemspider ID455987
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound522742
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.. .