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Showing metabocard for 3-(1-Pyrrolidinyl)-2-butanone (HMDB0039840)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:22:42 UTC
Update Date2023-02-21 17:27:14 UTC
HMDB IDHMDB0039840
Secondary Accession Numbers
  • HMDB39840
Metabolite Identification
Common Name3-(1-Pyrrolidinyl)-2-butanone
Description3-(1-Pyrrolidinyl)-2-butanone belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms. Based on a literature review very few articles have been published on 3-(1-Pyrrolidinyl)-2-butanone.
Structure
Data?1677000434
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039840 (3-(1-Pyrrolidinyl)-2-butanone)


  Mrv0541 05061311262D          

 10 10  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0039840 (3-(1-Pyrrolidinyl)-2-butanone)

HMDB0039840
     RDKit          3D
3-(1-Pyrrolidinyl)-2-butanone
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.2147    0.4266    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    0.4354   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    1.0125   -1.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -0.2758    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -1.7561    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -0.0987   -0.5844 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    1.2846   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    1.3396   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   -0.0944   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -0.8574   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -0.6082    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871    1.0091    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786    0.8231   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    0.0680    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302   -1.9439   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -2.3614   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -2.1490    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    1.5947   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    1.9149   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    1.4158    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350    2.0841   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   -0.3610   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -0.2119   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.7753    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -1.9152   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
M  END
Download

3D SDF for HMDB0039840 (3-(1-Pyrrolidinyl)-2-butanone)


  Mrv0541 05061311262D          

 10 10  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039840

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(N1CCCC1)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO/c1-7(8(2)10)9-5-3-4-6-9/h7H,3-6H2,1-2H3

> <INCHI_KEY>
IXYTUYCLJBLYKD-UHFFFAOYSA-N

> <FORMULA>
C8H15NO

> <MOLECULAR_WEIGHT>
141.2108

> <EXACT_MASS>
141.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.327306771887

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(pyrrolidin-1-yl)butan-2-one

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
0.972340005666666

> <ALOGPS_LOGS>
0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.273659619743565

> <JCHEM_PKA_STRONGEST_BASIC>
8.420604802887796

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
41.6587

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(pyrrolidin-1-yl)butan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0039840 (3-(1-Pyrrolidinyl)-2-butanone)

HMDB0039840
     RDKit          3D
3-(1-Pyrrolidinyl)-2-butanone
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.2147    0.4266    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    0.4354   -0.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7256    1.0125   -1.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -0.2758    0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0942   -1.7561    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4093   -0.0987   -0.5844 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8131    1.2846   -0.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    1.3396   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6944   -0.0944   -0.8076 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -0.8574   -0.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -0.6082    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1871    1.0091    1.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9786    0.8231   -0.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5312    0.0680    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302   -1.9439   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4420   -2.3614   -0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9895   -2.1490    1.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5720    1.5947   -1.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2275    1.9149   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    1.4158    0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8350    2.0841   -1.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6771   -0.3610   -0.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6219   -0.2119   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   -0.7753    0.9545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5356   -1.9152   -0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
  5 17  1  0
  7 18  1  0
  7 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
M  END
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PDB for HMDB0039840 (3-(1-Pyrrolidinyl)-2-butanone)

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      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       3.727   3.620   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    9                                                       
CONECT    6    4    9                                                       
CONECT    7    1    8    9                                                  
CONECT    8    2    7   10                                                  
CONECT    9    5    6    7                                                  
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0039840 (3-(1-Pyrrolidinyl)-2-butanone)

COMPND    HMDB0039840
HETATM    1  C1  UNL     1      -3.215   0.427   0.339  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.895   0.435  -0.354  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.726   1.013  -1.413  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.738  -0.276   0.252  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.094  -1.756   0.253  1.00  0.00           C  
HETATM    6  N1  UNL     1       0.409  -0.099  -0.584  1.00  0.00           N  
HETATM    7  C5  UNL     1       0.813   1.285  -0.708  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.302   1.340  -0.428  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.694  -0.094  -0.808  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.556  -0.857  -0.152  1.00  0.00           C  
HETATM   11  H1  UNL     1      -3.493  -0.608   0.603  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.187   1.009   1.291  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.979   0.823  -0.367  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.531   0.068   1.285  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.130  -1.944  -0.097  1.00  0.00           H  
HETATM   16  H6  UNL     1      -0.442  -2.361  -0.395  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.990  -2.149   1.294  1.00  0.00           H  
HETATM   18  H8  UNL     1       0.572   1.595  -1.753  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.228   1.915  -0.033  1.00  0.00           H  
HETATM   20  H10 UNL     1       2.450   1.416   0.659  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.835   2.084  -1.018  1.00  0.00           H  
HETATM   22  H12 UNL     1       3.677  -0.361  -0.410  1.00  0.00           H  
HETATM   23  H13 UNL     1       2.622  -0.212  -1.912  1.00  0.00           H  
HETATM   24  H14 UNL     1       1.724  -0.775   0.955  1.00  0.00           H  
HETATM   25  H15 UNL     1       1.536  -1.915  -0.481  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    3    4
CONECT    4    5    6   14
CONECT    5   15   16   17
CONECT    6    7   10
CONECT    7    8   18   19
CONECT    8    9   20   21
CONECT    9   10   22   23
CONECT   10   24   25
END
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SMILES for HMDB0039840 (3-(1-Pyrrolidinyl)-2-butanone)

CC(N1CCCC1)C(C)=O
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INCHI for HMDB0039840 (3-(1-Pyrrolidinyl)-2-butanone)

InChI=1S/C8H15NO/c1-7(8(2)10)9-5-3-4-6-9/h7H,3-6H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-(1'-Pyrrolidinyl)-2-butanoneHMDB
Chemical FormulaC8H15NO
Average Molecular Weight141.2108
Monoisotopic Molecular Weight141.115364107
IUPAC Name3-(pyrrolidin-1-yl)butan-2-one
Traditional Name3-(pyrrolidin-1-yl)butan-2-one
CAS Registry Number97073-15-9
SMILES
CC(N1CCCC1)C(C)=O
InChI Identifier
InChI=1S/C8H15NO/c1-7(8(2)10)9-5-3-4-6-9/h7H,3-6H2,1-2H3
InChI KeyIXYTUYCLJBLYKD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as n-alkylpyrrolidines. N-alkylpyrrolidines are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolidines
Sub ClassN-alkylpyrrolidines
Direct ParentN-alkylpyrrolidines
Alternative Parents
Substituents
  • N-alkylpyrrolidine
  • Alpha-aminoketone
  • Ketone
  • Tertiary amine
  • Tertiary aliphatic amine
  • Azacycle
  • Organic oxygen compound
  • Amine
  • Organic nitrogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility113400 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility269 g/LALOGPS
logP0.87ALOGPS
logP0.97ChemAxon
logS0.28ALOGPS
pKa (Strongest Acidic)18.27ChemAxon
pKa (Strongest Basic)8.42ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.66 m³·mol⁻¹ChemAxon
Polarizability16.33 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]+131.77531661259
DarkChem[M-H]-127.05131661259
DeepCCS[M+H]+132.45830932474
DeepCCS[M-H]-130.25930932474
DeepCCS[M-2H]-166.37730932474
DeepCCS[M+Na]+141.18730932474
AllCCS[M+H]+131.132859911
AllCCS[M+H-H2O]+126.732859911
AllCCS[M+NH4]+135.232859911
AllCCS[M+Na]+136.432859911
AllCCS[M-H]-132.532859911
AllCCS[M+Na-2H]-134.432859911
AllCCS[M+HCOO]-136.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-(1-Pyrrolidinyl)-2-butanoneCC(N1CCCC1)C(C)=O1360.1Standard polar33892256
3-(1-Pyrrolidinyl)-2-butanoneCC(N1CCCC1)C(C)=O1058.5Standard non polar33892256
3-(1-Pyrrolidinyl)-2-butanoneCC(N1CCCC1)C(C)=O1059.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-(1-Pyrrolidinyl)-2-butanone,1TMS,isomer #1CC(O[Si](C)(C)C)=C(C)N1CCCC11429.1Semi standard non polar33892256
3-(1-Pyrrolidinyl)-2-butanone,1TMS,isomer #1CC(O[Si](C)(C)C)=C(C)N1CCCC11316.9Standard non polar33892256
3-(1-Pyrrolidinyl)-2-butanone,1TMS,isomer #2C=C(O[Si](C)(C)C)C(C)N1CCCC11242.6Semi standard non polar33892256
3-(1-Pyrrolidinyl)-2-butanone,1TMS,isomer #2C=C(O[Si](C)(C)C)C(C)N1CCCC11259.4Standard non polar33892256
3-(1-Pyrrolidinyl)-2-butanone,1TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(C)N1CCCC11643.2Semi standard non polar33892256
3-(1-Pyrrolidinyl)-2-butanone,1TBDMS,isomer #1CC(O[Si](C)(C)C(C)(C)C)=C(C)N1CCCC11504.6Standard non polar33892256
3-(1-Pyrrolidinyl)-2-butanone,1TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C(C)N1CCCC11478.2Semi standard non polar33892256
3-(1-Pyrrolidinyl)-2-butanone,1TBDMS,isomer #2C=C(O[Si](C)(C)C(C)(C)C)C(C)N1CCCC11435.9Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-(1-Pyrrolidinyl)-2-butanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-002g-9000000000-9fa009d843b3d2fd359b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-(1-Pyrrolidinyl)-2-butanone 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 - 3-(1-Pyrrolidinyl)-2-butanone 10V, Positive-QTOFsplash10-0006-1900000000-3afd47967f20b4aa22f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-butanone 20V, Positive-QTOFsplash10-00dm-7900000000-afe7f247d3e36cda92fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-butanone 40V, Positive-QTOFsplash10-05fu-9000000000-026efc7c725a5cba319a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-butanone 10V, Negative-QTOFsplash10-0006-0900000000-9a32874291d3e8738bea2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-butanone 20V, Negative-QTOFsplash10-0006-6900000000-192b0a5d1a5b433da5122016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-butanone 40V, Negative-QTOFsplash10-0600-9100000000-ce5c434f32c3dbac0de92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-butanone 10V, Positive-QTOFsplash10-0002-9100000000-54b8df6be96d76fafd582021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-butanone 20V, Positive-QTOFsplash10-0002-9100000000-b63dab1914b13b1c66042021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-butanone 40V, Positive-QTOFsplash10-00ed-9000000000-ea56d95f1d39b646ffd22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-butanone 10V, Negative-QTOFsplash10-0006-4900000000-0977ef708ba6e14c44d02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-butanone 20V, Negative-QTOFsplash10-0006-9700000000-6ea6bd9ca2d6b950be742021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-(1-Pyrrolidinyl)-2-butanone 40V, Negative-QTOFsplash10-0006-9000000000-a29174ced6a5cdd6192d2021-09-24Wishart 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+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 IDFDB019494
KNApSAcK IDNot Available
Chemspider ID19092339
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23388489
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1880521
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.. .