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Showing metabocard for N-(3-Methylbutyl)acetamide (HMDB0031651)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:44:39 UTC
Update Date2023-02-21 17:21:07 UTC
HMDB IDHMDB0031651
Secondary Accession Numbers
  • HMDB31651
Metabolite Identification
Common NameN-(3-Methylbutyl)acetamide
DescriptionN-(3-Methylbutyl)acetamide, also known as isoamyl acetamide or N-butylethanimidate, belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group. Based on a literature review very few articles have been published on N-(3-Methylbutyl)acetamide.
Structure
Data?1677000067
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031651 (N-(3-Methylbutyl)acetamide)


  Mrv0541 03191306452D          

  8  7  0  0  0  0            999 V2000
   -3.8230    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    1.8563    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  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
M  END
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3D MOL for HMDB0031651 (N-(3-Methylbutyl)acetamide)

HMDB0031651
     RDKit          3D
N-(3-Methylbutyl)acetamide
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.5751   -0.1656   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -0.7007    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    0.2091   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129   -0.3866    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    0.4062   -0.2137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -0.0232    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410    0.7635   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -1.0746    0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    0.3779    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796   -0.9913   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967    0.5533   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -1.7031   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -0.7457    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    0.1589   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    1.2410    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -0.4818    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -1.4046   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981    1.2898   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746    0.9036    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    1.7029   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172    0.0711   -1.0089 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  1  0
  6  7  1  0
  6  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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3D SDF for HMDB0031651 (N-(3-Methylbutyl)acetamide)


  Mrv0541 03191306452D          

  8  7  0  0  0  0            999 V2000
   -3.8230    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6796    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2507    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1086    1.8563    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  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031651

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCNC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8)

> <INCHI_KEY>
GYLDXXLJMRTVSS-UHFFFAOYSA-N

> <FORMULA>
C6H13NO

> <MOLECULAR_WEIGHT>
115.1735

> <EXACT_MASS>
115.099714043

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
13.823749909964135

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-butylacetamide

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
0.5172867523333333

> <ALOGPS_LOGS>
-0.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.56719524507972

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6273082624485354

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
33.2362

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetamide, N-butyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031651 (N-(3-Methylbutyl)acetamide)

HMDB0031651
     RDKit          3D
N-(3-Methylbutyl)acetamide
 21 20  0  0  0  0  0  0  0  0999 V2000
    3.5751   -0.1656   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079   -0.7007    0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159    0.2091   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2129   -0.3866    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3229    0.4062   -0.2137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6356   -0.0232    0.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8410    0.7635   -0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8894   -1.0746    0.7285 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9650    0.3779    0.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796   -0.9913   -0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4967    0.5533   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609   -1.7031   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0717   -0.7457    1.4696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1642    0.1589   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421    1.2410    0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2866   -0.4818    1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -1.4046   -0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1981    1.2898   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4746    0.9036    0.5653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5737    1.7029   -0.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172    0.0711   -1.0089 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  1  0
  6  7  1  0
  6  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  5 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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PDB for HMDB0031651 (N-(3-Methylbutyl)acetamide)

HEADER    PROTEIN                                 19-MAR-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-13         0                                  
HETATM    1  C   UNK     0      -7.136   5.775   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.803   5.005   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -4.469   5.775   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -3.135   5.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.802   5.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.468   5.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.866   5.775   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.803   3.465   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    2                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0031651 (N-(3-Methylbutyl)acetamide)

COMPND    HMDB0031651
HETATM    1  C1  UNL     1       3.575  -0.166  -0.014  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.208  -0.701   0.350  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.116   0.209  -0.167  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.213  -0.387   0.232  1.00  0.00           C  
HETATM    5  N1  UNL     1      -1.323   0.406  -0.214  1.00  0.00           N  
HETATM    6  C5  UNL     1      -2.636  -0.023   0.085  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.841   0.764  -0.354  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.889  -1.075   0.728  1.00  0.00           O  
HETATM    9  H1  UNL     1       3.965   0.378   0.873  1.00  0.00           H  
HETATM   10  H2  UNL     1       4.280  -0.991  -0.281  1.00  0.00           H  
HETATM   11  H3  UNL     1       3.497   0.553  -0.857  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.061  -1.703  -0.097  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.072  -0.746   1.470  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.164   0.159  -1.292  1.00  0.00           H  
HETATM   15  H7  UNL     1       1.242   1.241   0.151  1.00  0.00           H  
HETATM   16  H8  UNL     1      -0.287  -0.482   1.343  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.327  -1.405  -0.172  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.198   1.290  -0.752  1.00  0.00           H  
HETATM   19  H11 UNL     1      -4.475   0.904   0.565  1.00  0.00           H  
HETATM   20  H12 UNL     1      -3.574   1.703  -0.837  1.00  0.00           H  
HETATM   21  H13 UNL     1      -4.417   0.071  -1.009  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5   16   17
CONECT    5    6   18
CONECT    6    7    8    8
CONECT    7   19   20   21
END
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SMILES for HMDB0031651 (N-(3-Methylbutyl)acetamide)

CCCCNC(C)=O
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INCHI for HMDB0031651 (N-(3-Methylbutyl)acetamide)

InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Isoamyl acetamideHMDB
N-(3-Methylbutyl)-acetamideHMDB
N-IsoamylacetamideHMDB
N-IsopentylacetamideHMDB
N-ButylethanimidateHMDB
Chemical FormulaC6H13NO
Average Molecular Weight115.1735
Monoisotopic Molecular Weight115.099714043
IUPAC NameN-butylacetamide
Traditional Nameacetamide, N-butyl-
CAS Registry Number13434-12-3
SMILES
CCCCNC(C)=O
InChI Identifier
InChI=1S/C6H13NO/c1-3-4-5-7-6(2)8/h3-5H2,1-2H3,(H,7,8)
InChI KeyGYLDXXLJMRTVSS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetamides. These are organic compounds with the general formula RNHC(=O)CH3, where R= organyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentAcetamides
Alternative Parents
Substituents
  • Acetamide
  • Secondary carboxylic acid amide
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility8839 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility83.6 g/LALOGPS
logP0.76ALOGPS
logP0.52ChemAxon
logS-0.14ALOGPS
pKa (Strongest Acidic)16.57ChemAxon
pKa (Strongest Basic)-0.63ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area29.1 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity33.24 m³·mol⁻¹ChemAxon
Polarizability13.82 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]+123.99931661259
DarkChem[M-H]-119.38731661259
DeepCCS[M+H]+133.60630932474
DeepCCS[M-H]-131.7130932474
DeepCCS[M-2H]-167.56730932474
DeepCCS[M+Na]+142.04130932474
AllCCS[M+H]+128.032859911
AllCCS[M+H-H2O]+123.832859911
AllCCS[M+NH4]+132.032859911
AllCCS[M+Na]+133.132859911
AllCCS[M-H]-129.732859911
AllCCS[M+Na-2H]-133.132859911
AllCCS[M+HCOO]-136.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-(3-Methylbutyl)acetamideCCCCNC(C)=O1759.1Standard polar33892256
N-(3-Methylbutyl)acetamideCCCCNC(C)=O1050.5Standard non polar33892256
N-(3-Methylbutyl)acetamideCCCCNC(C)=O1075.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
N-(3-Methylbutyl)acetamide,1TMS,isomer #1CCCCN(C(C)=O)[Si](C)(C)C1127.0Semi standard non polar33892256
N-(3-Methylbutyl)acetamide,1TMS,isomer #1CCCCN(C(C)=O)[Si](C)(C)C1157.1Standard non polar33892256
N-(3-Methylbutyl)acetamide,1TBDMS,isomer #1CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C1345.8Semi standard non polar33892256
N-(3-Methylbutyl)acetamide,1TBDMS,isomer #1CCCCN(C(C)=O)[Si](C)(C)C(C)(C)C1360.8Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - N-(3-Methylbutyl)acetamide EI-B (Non-derivatized)splash10-001l-9000000000-a4636dd5080c9c0e857a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-(3-Methylbutyl)acetamide EI-B (Non-derivatized)splash10-00e9-9100000000-331b154c0f80981331112017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-(3-Methylbutyl)acetamide EI-B (Non-derivatized)splash10-001l-9000000000-a4636dd5080c9c0e857a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - N-(3-Methylbutyl)acetamide EI-B (Non-derivatized)splash10-00e9-9100000000-331b154c0f80981331112018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(3-Methylbutyl)acetamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-e9a1557f133991986b612017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(3-Methylbutyl)acetamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(3-Methylbutyl)acetamide 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 - N-(3-Methylbutyl)acetamide 10V, Positive-QTOFsplash10-00xr-9400000000-44e28c7a6547bfc3b8e12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-Methylbutyl)acetamide 20V, Positive-QTOFsplash10-05fr-9000000000-68d6d25f41e4adb592b22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-Methylbutyl)acetamide 40V, Positive-QTOFsplash10-0a4l-9000000000-2d70b728f130af1c77972016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-Methylbutyl)acetamide 10V, Negative-QTOFsplash10-03di-7900000000-9b7f700690b2ce826c112016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-Methylbutyl)acetamide 20V, Negative-QTOFsplash10-00di-9200000000-25fbaedbef560463ae6f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-Methylbutyl)acetamide 40V, Negative-QTOFsplash10-052f-9000000000-71a2860a3bf77834dd772016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-Methylbutyl)acetamide 10V, Positive-QTOFsplash10-014i-7900000000-d4c330cb0e8d134d090f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-Methylbutyl)acetamide 20V, Positive-QTOFsplash10-0ab9-9000000000-5421613f8042e9453d602021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-Methylbutyl)acetamide 40V, Positive-QTOFsplash10-052f-9000000000-43112928876d9e4fa4472021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-Methylbutyl)acetamide 10V, Negative-QTOFsplash10-03di-1900000000-31b7ac671306c0af85ce2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-Methylbutyl)acetamide 20V, Negative-QTOFsplash10-0a4i-9200000000-f569d53c513b7a2d47962021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(3-Methylbutyl)acetamide 40V, Negative-QTOFsplash10-0006-9000000000-bb2b63e12fee975615a12021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart 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 IDFDB008311
KNApSAcK IDNot Available
Chemspider ID55205
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61265
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1634481
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.. .