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Showing metabocard for Sec-Butylpropylacetamide (HMDB0257395)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 18:20:01 UTC
Update Date2021-09-26 23:13:43 UTC
HMDB IDHMDB0257395
Secondary Accession NumbersNone
Metabolite Identification
Common NameSec-Butylpropylacetamide
Description3-methyl-2-propylpentanimidic acid belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine. Based on a literature review very few articles have been published on 3-methyl-2-propylpentanimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Sec-butylpropylacetamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Sec-Butylpropylacetamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0257395 (Sec-Butylpropylacetamide)


  Mrv1652309112120202D          

 11 10  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0257395 (Sec-Butylpropylacetamide)

HMDB0257395
     RDKit          3D
Sec-Butylpropylacetamide
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.8844    0.3077   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    0.0070    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -0.0204   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776   -0.3117    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674    0.7109    1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    0.5887    2.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    1.7399    1.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -0.3740   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    0.9358   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -0.8552    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -0.9103   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.2664   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    1.2441   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.5693   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    0.6498    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761   -1.0551    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    0.9621   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.7909   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -1.3218    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224   -0.2722    3.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    1.3978    2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -1.1360   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492    1.7879   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412    0.9352   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    0.9982   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564   -0.2316    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206   -1.8890    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032   -1.2477   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699    0.0913   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082   -1.6374   -0.1329 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
  5  7  2  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
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3D SDF for HMDB0257395 (Sec-Butylpropylacetamide)


  Mrv1652309112120202D          

 11 10  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0257395

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C(C)CC)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO/c1-4-6-8(9(10)11)7(3)5-2/h7-8H,4-6H2,1-3H3,(H2,10,11)

> <INCHI_KEY>
ICMNKCCFRUPZCU-UHFFFAOYSA-N

> <FORMULA>
C9H19NO

> <MOLECULAR_WEIGHT>
157.257

> <EXACT_MASS>
157.146664236

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.13380304262442

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-2-propylpentanamide

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.2785275536666667

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.1119497457414

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9300742988944825

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
46.61990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-2-propylpentanamide

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0257395 (Sec-Butylpropylacetamide)

HMDB0257395
     RDKit          3D
Sec-Butylpropylacetamide
 30 29  0  0  0  0  0  0  0  0999 V2000
    3.8844    0.3077   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698    0.0070    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4352   -0.0204   -0.4942 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2776   -0.3117    0.4241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674    0.7109    1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7330    0.5887    2.5651 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8767    1.7399    1.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9828   -0.3740   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1859    0.9358   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -0.8552    0.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4198   -0.9103   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8349    0.2664   -0.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7271    1.2441   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9152   -0.5693   -1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8264    0.6498    1.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9761   -1.0551    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2400    0.9621   -1.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.7909   -1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4795   -1.3218    0.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224   -0.2722    3.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3440    1.3978    2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7867   -1.1360   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0492    1.7879   -0.4227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2412    0.9352   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375    0.9982   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4564   -0.2316    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0206   -1.8890    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1032   -1.2477   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8699    0.0913   -0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1082   -1.6374   -0.1329 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
  5  7  2  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 10 26  1  0
 10 27  1  0
 11 28  1  0
 11 29  1  0
 11 30  1  0
M  END
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PDB for HMDB0257395 (Sec-Butylpropylacetamide)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.621   4.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.955   2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.288   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.287   1.127   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.621   0.357   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0       5.954   0.357   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7                                                            
CONECT    9    4   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0257395 (Sec-Butylpropylacetamide)

COMPND    HMDB0257395
HETATM    1  C1  UNL     1       3.884   0.308  -0.823  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.770   0.007   0.164  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.435  -0.020  -0.494  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.278  -0.312   0.424  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.167   0.711   1.461  1.00  0.00           C  
HETATM    6  N1  UNL     1      -0.733   0.589   2.565  1.00  0.00           N  
HETATM    7  O1  UNL     1       0.877   1.740   1.398  1.00  0.00           O  
HETATM    8  C6  UNL     1      -0.983  -0.374  -0.445  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.186   0.936  -1.140  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.177  -0.855   0.315  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.420  -0.910  -0.573  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.835   0.266  -0.251  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.727   1.244  -1.364  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.915  -0.569  -1.533  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.826   0.650   1.043  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.976  -1.055   0.499  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.240   0.962  -1.016  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.427  -0.791  -1.311  1.00  0.00           H  
HETATM   19  H8  UNL     1       0.480  -1.322   0.853  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.822  -0.272   3.126  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.344   1.398   2.840  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.787  -1.136  -1.249  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.049   1.788  -0.423  1.00  0.00           H  
HETATM   24  H13 UNL     1      -2.241   0.935  -1.534  1.00  0.00           H  
HETATM   25  H14 UNL     1      -0.537   0.998  -2.016  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.456  -0.232   1.171  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.021  -1.889   0.680  1.00  0.00           H  
HETATM   28  H17 UNL     1      -3.103  -1.248  -1.594  1.00  0.00           H  
HETATM   29  H18 UNL     1      -3.870   0.091  -0.642  1.00  0.00           H  
HETATM   30  H19 UNL     1      -4.108  -1.637  -0.133  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5    8   19
CONECT    5    6    7    7
CONECT    6   20   21
CONECT    8    9   10   22
CONECT    9   23   24   25
CONECT   10   11   26   27
CONECT   11   28   29   30
END
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SMILES for HMDB0257395 (Sec-Butylpropylacetamide)

CCCC(C(C)CC)C(N)=O
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INCHI for HMDB0257395 (Sec-Butylpropylacetamide)

InChI=1S/C9H19NO/c1-4-6-8(9(10)11)7(3)5-2/h7-8H,4-6H2,1-3H3,(H2,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Methyl-2-propylpentanimidateGenerator
Sec-butyl-propylacetamideMeSH
Chemical FormulaC9H19NO
Average Molecular Weight157.257
Monoisotopic Molecular Weight157.146664236
IUPAC Name3-methyl-2-propylpentanamide
Traditional Name3-methyl-2-propylpentanamide
CAS Registry NumberNot Available
SMILES
CCCC(C(C)CC)C(N)=O
InChI Identifier
InChI=1S/C9H19NO/c1-4-6-8(9(10)11)7(3)5-2/h7-8H,4-6H2,1-3H3,(H2,10,11)
InChI KeyICMNKCCFRUPZCU-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty amides. These are carboxylic acid amide derivatives of fatty acids, that are formed from a fatty acid and an amine.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty amides
Direct ParentFatty amides
Alternative Parents
Substituents
  • Fatty amide
  • Primary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen 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 location
ProcessNot Available
RoleNot Available
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
logP2.27ALOGPS
logP2.28ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)17.11ChemAxon
pKa (Strongest Basic)-0.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity46.62 m³·mol⁻¹ChemAxon
Polarizability19.13 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+144.46230932474
DeepCCS[M-H]-141.58730932474
DeepCCS[M-2H]-178.51630932474
DeepCCS[M+Na]+153.70830932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Sec-ButylpropylacetamideCCCC(C(C)CC)C(N)=O2208.8Standard polar33892256
Sec-ButylpropylacetamideCCCC(C(C)CC)C(N)=O1283.0Standard non polar33892256
Sec-ButylpropylacetamideCCCC(C(C)CC)C(N)=O1314.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Sec-Butylpropylacetamide,1TMS,isomer #1CCCC(C(=O)N[Si](C)(C)C)C(C)CC1338.4Semi standard non polar33892256
Sec-Butylpropylacetamide,1TMS,isomer #1CCCC(C(=O)N[Si](C)(C)C)C(C)CC1325.2Standard non polar33892256
Sec-Butylpropylacetamide,1TMS,isomer #1CCCC(C(=O)N[Si](C)(C)C)C(C)CC1424.9Standard polar33892256
Sec-Butylpropylacetamide,2TMS,isomer #1CCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)CC1480.6Semi standard non polar33892256
Sec-Butylpropylacetamide,2TMS,isomer #1CCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)CC1440.0Standard non polar33892256
Sec-Butylpropylacetamide,2TMS,isomer #1CCCC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)C(C)CC1471.1Standard polar33892256
Sec-Butylpropylacetamide,1TBDMS,isomer #1CCCC(C(=O)N[Si](C)(C)C(C)(C)C)C(C)CC1551.1Semi standard non polar33892256
Sec-Butylpropylacetamide,1TBDMS,isomer #1CCCC(C(=O)N[Si](C)(C)C(C)(C)C)C(C)CC1539.3Standard non polar33892256
Sec-Butylpropylacetamide,1TBDMS,isomer #1CCCC(C(=O)N[Si](C)(C)C(C)(C)C)C(C)CC1594.6Standard polar33892256
Sec-Butylpropylacetamide,2TBDMS,isomer #1CCCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)CC1880.8Semi standard non polar33892256
Sec-Butylpropylacetamide,2TBDMS,isomer #1CCCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)CC1851.0Standard non polar33892256
Sec-Butylpropylacetamide,2TBDMS,isomer #1CCCC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C(C)CC1733.8Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sec-Butylpropylacetamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-054o-9400000000-a27c405b94b7f77cecda2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sec-Butylpropylacetamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-27Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24660404
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound44550483
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. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]