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Showing metabocard for 1-(1-Pyrrolidinyl)-2-propanone (HMDB0040030)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 01:34:40 UTC
Update Date2023-02-21 17:27:27 UTC
HMDB IDHMDB0040030
Secondary Accession Numbers
  • HMDB40030
Metabolite Identification
Common Name1-(1-Pyrrolidinyl)-2-propanone
Description1-(1-Pyrrolidinyl)-2-propanone 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 1-(1-Pyrrolidinyl)-2-propanone.
Structure
Data?1677000447
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0040030 (1-(1-Pyrrolidinyl)-2-propanone)


  Mrv0541 05061311352D          

  9  9  0  0  0  0            999 V2000
    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
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
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3D MOL for HMDB0040030 (1-(1-Pyrrolidinyl)-2-propanone)

HMDB0040030
     RDKit          3D
1-(1-Pyrrolidinyl)-2-propanone
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.4931   -0.3044    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -0.2559    0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -0.8141    1.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453    0.4367   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    0.2873    0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -1.0038    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456   -0.8095   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    0.6727   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    1.2465   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    0.5298    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -1.2661    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -0.2508   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0711   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    1.5150   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -1.5317    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -1.6749   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -1.1550    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322   -1.3117   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421    0.8991   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.0850    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251    1.4349   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694    2.1994    0.2980 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  6 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
M  END
Download

3D SDF for HMDB0040030 (1-(1-Pyrrolidinyl)-2-propanone)


  Mrv0541 05061311352D          

  9  9  0  0  0  0            999 V2000
    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
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  1  1  0  0  0  0
  7  6  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040030

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)CN1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C7H13NO/c1-7(9)6-8-4-2-3-5-8/h2-6H2,1H3

> <INCHI_KEY>
YZZYFRBPGIXHPD-UHFFFAOYSA-N

> <FORMULA>
C7H13NO

> <MOLECULAR_WEIGHT>
127.1842

> <EXACT_MASS>
127.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
14.444435014308038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(pyrrolidin-1-yl)propan-2-one

> <ALOGPS_LOGP>
0.25

> <JCHEM_LOGP>
0.40357576333333334

> <ALOGPS_LOGS>
0.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.425021065573247

> <JCHEM_PKA_STRONGEST_BASIC>
8.121645634200553

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
37.16480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(pyrrolidin-1-yl)propan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0040030 (1-(1-Pyrrolidinyl)-2-propanone)

HMDB0040030
     RDKit          3D
1-(1-Pyrrolidinyl)-2-propanone
 22 22  0  0  0  0  0  0  0  0999 V2000
    3.4931   -0.3044    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0362   -0.2559    0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -0.8141    1.6724 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0453    0.4367   -0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2825    0.2873    0.2745 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -1.0038    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3456   -0.8095   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    0.6727   -0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1729    1.2465   -0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    0.5298    0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8939   -1.2661    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7167   -0.2508   -0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    0.0711   -1.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3146    1.5150   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -1.5317    1.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4766   -1.6749   -0.5843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898   -1.1550    0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7322   -1.3117   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421    0.8991   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    1.0850    0.6395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9251    1.4349   -1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694    2.1994    0.2980 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  4 13  1  0
  4 14  1  0
  6 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
M  END
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PDB for HMDB0040030 (1-(1-Pyrrolidinyl)-2-propanone)

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       2.393   5.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.393   4.390   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       1.060   2.080   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       3.727   3.620   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    8                                                       
CONECT    5    3    8                                                       
CONECT    6    7    8                                                       
CONECT    7    1    6    9                                                  
CONECT    8    4    5    6                                                  
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0040030 (1-(1-Pyrrolidinyl)-2-propanone)

COMPND    HMDB0040030
HETATM    1  C1  UNL     1       3.493  -0.304   0.391  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.036  -0.256   0.671  1.00  0.00           C  
HETATM    3  O1  UNL     1       1.631  -0.814   1.672  1.00  0.00           O  
HETATM    4  C3  UNL     1       1.045   0.437  -0.203  1.00  0.00           C  
HETATM    5  N1  UNL     1      -0.282   0.287   0.274  1.00  0.00           N  
HETATM    6  C4  UNL     1      -0.858  -1.004   0.213  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.346  -0.810  -0.005  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.569   0.673  -0.208  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.173   1.246  -0.273  1.00  0.00           C  
HETATM   10  H1  UNL     1       3.961   0.530   0.972  1.00  0.00           H  
HETATM   11  H2  UNL     1       3.894  -1.266   0.809  1.00  0.00           H  
HETATM   12  H3  UNL     1       3.717  -0.251  -0.693  1.00  0.00           H  
HETATM   13  H4  UNL     1       1.210   0.071  -1.235  1.00  0.00           H  
HETATM   14  H5  UNL     1       1.315   1.515  -0.195  1.00  0.00           H  
HETATM   15  H6  UNL     1      -0.674  -1.532   1.172  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.477  -1.675  -0.584  1.00  0.00           H  
HETATM   17  H8  UNL     1      -2.890  -1.155   0.878  1.00  0.00           H  
HETATM   18  H9  UNL     1      -2.732  -1.312  -0.897  1.00  0.00           H  
HETATM   19  H10 UNL     1      -3.142   0.899  -1.129  1.00  0.00           H  
HETATM   20  H11 UNL     1      -3.164   1.085   0.639  1.00  0.00           H  
HETATM   21  H12 UNL     1      -0.925   1.435  -1.334  1.00  0.00           H  
HETATM   22  H13 UNL     1      -1.069   2.199   0.298  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3    3    4
CONECT    4    5   13   14
CONECT    5    6    9
CONECT    6    7   15   16
CONECT    7    8   17   18
CONECT    8    9   19   20
CONECT    9   21   22
END
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SMILES for HMDB0040030 (1-(1-Pyrrolidinyl)-2-propanone)

CC(=O)CN1CCCC1
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INCHI for HMDB0040030 (1-(1-Pyrrolidinyl)-2-propanone)

InChI=1S/C7H13NO/c1-7(9)6-8-4-2-3-5-8/h2-6H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(1'-Pyrrolidinyl)-2-propanoneHMDB
1-AcetonylpyrrolidineHMDB
Chemical FormulaC7H13NO
Average Molecular Weight127.1842
Monoisotopic Molecular Weight127.099714043
IUPAC Name1-(pyrrolidin-1-yl)propan-2-one
Traditional Name1-(pyrrolidin-1-yl)propan-2-one
CAS Registry Number54151-38-1
SMILES
CC(=O)CN1CCCC1
InChI Identifier
InChI=1S/C7H13NO/c1-7(9)6-8-4-2-3-5-8/h2-6H2,1H3
InChI KeyYZZYFRBPGIXHPD-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 Solubility293800 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility404 g/LALOGPS
logP0.25ALOGPS
logP0.4ChemAxon
logS0.5ALOGPS
pKa (Strongest Acidic)18.43ChemAxon
pKa (Strongest Basic)8.12ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity37.16 m³·mol⁻¹ChemAxon
Polarizability14.44 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]+127.91631661259
DarkChem[M-H]-122.45131661259
DeepCCS[M+H]+131.22730932474
DeepCCS[M-H]-128.81530932474
DeepCCS[M-2H]-164.62130932474
DeepCCS[M+Na]+139.59830932474
AllCCS[M+H]+126.032859911
AllCCS[M+H-H2O]+121.532859911
AllCCS[M+NH4]+130.332859911
AllCCS[M+Na]+131.532859911
AllCCS[M-H]-128.332859911
AllCCS[M+Na-2H]-130.632859911
AllCCS[M+HCOO]-133.232859911

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. Predicted by Afia on May 17, 2022.1.82 minutes32390414
Predicted by Siyang on May 30, 20228.4536 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.68 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid175.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid576.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid283.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid99.3 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 Acid56.9 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid245.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid250.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)574.2 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid599.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid43.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid756.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid181.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid207.0 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate747.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA432.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water238.5 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(1-Pyrrolidinyl)-2-propanoneCC(=O)CN1CCCC11399.1Standard polar33892256
1-(1-Pyrrolidinyl)-2-propanoneCC(=O)CN1CCCC1992.7Standard non polar33892256
1-(1-Pyrrolidinyl)-2-propanoneCC(=O)CN1CCCC1966.3Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-(1-Pyrrolidinyl)-2-propanone,1TMS,isomer #1CC(=CN1CCCC1)O[Si](C)(C)C1347.3Semi standard non polar33892256
1-(1-Pyrrolidinyl)-2-propanone,1TMS,isomer #1CC(=CN1CCCC1)O[Si](C)(C)C1220.6Standard non polar33892256
1-(1-Pyrrolidinyl)-2-propanone,1TMS,isomer #2C=C(CN1CCCC1)O[Si](C)(C)C1229.4Semi standard non polar33892256
1-(1-Pyrrolidinyl)-2-propanone,1TMS,isomer #2C=C(CN1CCCC1)O[Si](C)(C)C1237.8Standard non polar33892256
1-(1-Pyrrolidinyl)-2-propanone,1TBDMS,isomer #1CC(=CN1CCCC1)O[Si](C)(C)C(C)(C)C1565.3Semi standard non polar33892256
1-(1-Pyrrolidinyl)-2-propanone,1TBDMS,isomer #1CC(=CN1CCCC1)O[Si](C)(C)C(C)(C)C1418.7Standard non polar33892256
1-(1-Pyrrolidinyl)-2-propanone,1TBDMS,isomer #2C=C(CN1CCCC1)O[Si](C)(C)C(C)(C)C1461.5Semi standard non polar33892256
1-(1-Pyrrolidinyl)-2-propanone,1TBDMS,isomer #2C=C(CN1CCCC1)O[Si](C)(C)C(C)(C)C1411.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9000000000-5b1378377e801bda33692017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 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 - 1-(1-Pyrrolidinyl)-2-propanone 10V, Positive-QTOFsplash10-004i-1900000000-0bc035b7828d14c23a272017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 20V, Positive-QTOFsplash10-01si-8900000000-4e81d89bb3db410f5eb12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 40V, Positive-QTOFsplash10-0a4u-9000000000-a260cb759c654ba5d2c32017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 10V, Negative-QTOFsplash10-004i-0900000000-8893686ed66092ab83332017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 20V, Negative-QTOFsplash10-004i-2900000000-835c45fa6c0029cdb1322017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 40V, Negative-QTOFsplash10-0btc-9100000000-acc26acbbbf41e588bb12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 10V, Positive-QTOFsplash10-001i-9200000000-3736be90cf473bf6216b2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 20V, Positive-QTOFsplash10-001i-9000000000-6e4789579519b1a359812021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 40V, Positive-QTOFsplash10-001i-9000000000-e51d9fb5ef4f783edcaf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 10V, Negative-QTOFsplash10-004i-0900000000-5fce2f371fcc2700e0fc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 20V, Negative-QTOFsplash10-004i-5900000000-8099b38f4d0f301f99912021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(1-Pyrrolidinyl)-2-propanone 40V, Negative-QTOFsplash10-00dl-9000000000-2c38f613293a263b66262021-09-24Wishart 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 IDFDB019712
KNApSAcK IDNot Available
Chemspider ID15018210
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15774823
PDB IDNot Available
ChEBI ID169194
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1881621
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.. .