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Showing metabocard for sec-Butylamine (HMDB0032179)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:19 UTC
Update Date2023-02-21 17:21:43 UTC
HMDB IDHMDB0032179
Secondary Accession Numbers
  • HMDB32179
Metabolite Identification
Common Namesec-Butylamine
Descriptionsec-Butylamine, also known as 2-AB or 2-aminobutane, belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. Based on a literature review a significant number of articles have been published on sec-Butylamine.
Structure
Data?1677000103
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032179 (sec-Butylamine)


  Mrv0541 02241221342D          

  5  4  0  0  0  0            999 V2000
   -3.5357    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    4.7732    0.0000 N   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
  2  5  1  0  0  0  0
M  END
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3D MOL for HMDB0032179 (sec-Butylamine)

HMDB0032179
     RDKit          3D
sec-Butylamine
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.8544    0.2587   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -0.6270   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725   -0.1628    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    1.2292    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -1.0592    0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    1.2486   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266    0.3776    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -0.2813   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -0.7027   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -1.6365    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -0.1714    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    1.9911    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    1.4852    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    1.3046   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -1.5070   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -1.7472    0.9209 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
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
M  END
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3D SDF for HMDB0032179 (sec-Butylamine)


  Mrv0541 02241221342D          

  5  4  0  0  0  0            999 V2000
   -3.5357    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068    3.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3923    3.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8212    4.7732    0.0000 N   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
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032179

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)N

> <INCHI_IDENTIFIER>
InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3

> <INCHI_KEY>
BHRZNVHARXXAHW-UHFFFAOYSA-N

> <FORMULA>
C4H11N

> <MOLECULAR_WEIGHT>
73.1368

> <EXACT_MASS>
73.089149357

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.519435113826193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butan-2-amine

> <ALOGPS_LOGP>
0.79

> <JCHEM_LOGP>
0.670446509

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.43899413708756

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
23.610200000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.99e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sec-butylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032179 (sec-Butylamine)

HMDB0032179
     RDKit          3D
sec-Butylamine
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.8544    0.2587   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646   -0.6270   -0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5725   -0.1628    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762    1.2292    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6689   -1.0592    0.1550 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    1.2486   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9266    0.3776    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7570   -0.2813   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859   -0.7027   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171   -1.6365    0.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3127   -0.1714    1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2114    1.9911    0.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8739    1.4852    0.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2872    1.3046   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6751   -1.5070   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8087   -1.7472    0.9209 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
  3  5  1  0
  1  6  1  0
  1  7  1  0
  1  8  1  0
  2  9  1  0
  2 10  1  0
  3 11  1  0
  4 12  1  0
  4 13  1  0
  4 14  1  0
  5 15  1  0
  5 16  1  0
M  END
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PDB for HMDB0032179 (sec-Butylamine)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.600   6.600   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.266   7.370   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.933   6.600   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.599   7.370   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      -5.266   8.910   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0032179 (sec-Butylamine)

COMPND    HMDB0032179
HETATM    1  C1  UNL     1       1.854   0.259  -0.077  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.665  -0.627  -0.372  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.573  -0.163   0.368  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.976   1.229   0.007  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.669  -1.059   0.155  1.00  0.00           N  
HETATM    6  H1  UNL     1       1.781   1.249  -0.550  1.00  0.00           H  
HETATM    7  H2  UNL     1       1.927   0.378   1.021  1.00  0.00           H  
HETATM    8  H3  UNL     1       2.757  -0.281  -0.465  1.00  0.00           H  
HETATM    9  H4  UNL     1       0.486  -0.703  -1.470  1.00  0.00           H  
HETATM   10  H5  UNL     1       0.917  -1.637   0.023  1.00  0.00           H  
HETATM   11  H6  UNL     1      -0.313  -0.171   1.448  1.00  0.00           H  
HETATM   12  H7  UNL     1      -0.211   1.991   0.251  1.00  0.00           H  
HETATM   13  H8  UNL     1      -1.874   1.485   0.599  1.00  0.00           H  
HETATM   14  H9  UNL     1      -1.287   1.305  -1.066  1.00  0.00           H  
HETATM   15  H10 UNL     1      -1.675  -1.507  -0.794  1.00  0.00           H  
HETATM   16  H11 UNL     1      -1.809  -1.747   0.921  1.00  0.00           H  
CONECT    1    2    6    7    8
CONECT    2    3    9   10
CONECT    3    4    5   11
CONECT    4   12   13   14
CONECT    5   15   16
END
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SMILES for HMDB0032179 (sec-Butylamine)

CCC(C)N
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INCHI for HMDB0032179 (sec-Butylamine)

InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-MethylpropanamineChEBI
1-MethylpropylamineChEBI
2-ABChEBI
2-AminobutaneChEBI
2-ButanamineChEBI
2-ButylamineChEBI
ButylamineChEBI
Secondary butylamineChEBI
(+-)-Sec-butylamineHMDB
(+/-)-2-aminobutaneHMDB
(+/-)-sec-butylamineHMDB
(RS)-2-AminobutaneHMDB
(RS)-Sec-butylamineHMDB
1-Methyl-propylamineHMDB
ButafumeHMDB
DL-2-ButylamineHMDB
Sec-butanamineHMDB
TutaneHMDB
Chemical FormulaC4H11N
Average Molecular Weight73.1368
Monoisotopic Molecular Weight73.089149357
IUPAC Namebutan-2-amine
Traditional Namesec-butylamine
CAS Registry Number13952-84-6
SMILES
CCC(C)N
InChI Identifier
InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3
InChI KeyBHRZNVHARXXAHW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-104 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility112 mg/mL at 20 °CNot Available
LogP0.74Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility89.9 g/LALOGPS
logP0.79ALOGPS
logP0.67ChemAxon
logS0.09ALOGPS
pKa (Strongest Basic)10.44ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity23.61 m³·mol⁻¹ChemAxon
Polarizability9.52 ųChemAxon
Number of Rings0ChemAxon
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]+113.51131661259
DarkChem[M-H]-106.96931661259
DeepCCS[M+H]+123.95130932474
DeepCCS[M-H]-122.05630932474
DeepCCS[M-2H]-157.57830932474
DeepCCS[M+Na]+132.02230932474
AllCCS[M+H]+121.632859911
AllCCS[M+H-H2O]+117.132859911
AllCCS[M+NH4]+125.832859911
AllCCS[M+Na]+127.032859911
AllCCS[M-H]-134.232859911
AllCCS[M+Na-2H]-139.832859911
AllCCS[M+HCOO]-146.032859911

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, 2022.0.87 minutes32390414
Predicted by Siyang on May 30, 20228.9059 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.96 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid207.1 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid673.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid335.0 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid93.0 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid216.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid58.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid278.7 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 Acid275.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)365.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid621.9 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid118.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid636.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid196.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid241.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate503.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA413.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water165.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
sec-ButylamineCCC(C)N802.4Standard polar33892256
sec-ButylamineCCC(C)N543.7Standard non polar33892256
sec-ButylamineCCC(C)N577.6Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
sec-Butylamine,1TMS,isomer #1CCC(C)N[Si](C)(C)C814.5Semi standard non polar33892256
sec-Butylamine,1TMS,isomer #1CCC(C)N[Si](C)(C)C881.3Standard non polar33892256
sec-Butylamine,2TMS,isomer #1CCC(C)N([Si](C)(C)C)[Si](C)(C)C1095.1Semi standard non polar33892256
sec-Butylamine,2TMS,isomer #1CCC(C)N([Si](C)(C)C)[Si](C)(C)C1089.6Standard non polar33892256
sec-Butylamine,1TBDMS,isomer #1CCC(C)N[Si](C)(C)C(C)(C)C1049.4Semi standard non polar33892256
sec-Butylamine,1TBDMS,isomer #1CCC(C)N[Si](C)(C)C(C)(C)C1025.7Standard non polar33892256
sec-Butylamine,2TBDMS,isomer #1CCC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1493.8Semi standard non polar33892256
sec-Butylamine,2TBDMS,isomer #1CCC(C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C1465.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - sec-Butylamine EI-B (Non-derivatized)splash10-0006-9000000000-01fa68dd88d78104607e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - sec-Butylamine EI-B (Non-derivatized)splash10-0006-9000000000-52793056741c356b25172017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - sec-Butylamine EI-B (Non-derivatized)splash10-0006-9000000000-01fa68dd88d78104607e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - sec-Butylamine EI-B (Non-derivatized)splash10-0006-9000000000-52793056741c356b25172018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - sec-Butylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-20009d5845610bdd140a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - sec-Butylamine 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 - sec-Butylamine 10V, Positive-QTOFsplash10-05fr-9000000000-49520497622f5d9c19422016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 20V, Positive-QTOFsplash10-0ab9-9000000000-b610b9f4645e0c12fcff2016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 40V, Positive-QTOFsplash10-0a4i-9000000000-486dd6ba2bcbc9fbdbb42016-06-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 10V, Negative-QTOFsplash10-00di-9000000000-5ff51ea46ee86d46e8c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 20V, Negative-QTOFsplash10-00di-9000000000-afafb5158ca2a638a7832016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 40V, Negative-QTOFsplash10-0a4i-9000000000-d77afd85f8e1c5ef294f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 10V, Negative-QTOFsplash10-00di-9000000000-ec2c51ce9a0f917d72492021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 20V, Negative-QTOFsplash10-00di-9000000000-0ee37bc99ab9328584b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 40V, Negative-QTOFsplash10-0ab9-9000000000-3a519de6957bfac02ca72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 10V, Positive-QTOFsplash10-00di-9000000000-9fc79627f2a75cce2d3a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 20V, Positive-QTOFsplash10-0ab9-9000000000-a49b2dc53efee533029a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - sec-Butylamine 40V, Positive-QTOFsplash10-0006-9000000000-119f8d0dff9156b2f5dd2021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009042
KNApSAcK IDNot Available
Chemspider ID23255
KEGG Compound IDC18706
BioCyc IDCPD-3627
BiGG IDNot Available
Wikipedia LinkSec-Butylamine
METLIN IDNot Available
PubChem Compound24874
PDB IDNot Available
ChEBI ID74526
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .