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Showing metabocard for 1-Methylbutyl butanoate (HMDB0039219)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:36:08 UTC
Update Date2023-02-21 17:26:53 UTC
HMDB IDHMDB0039219
Secondary Accession Numbers
  • HMDB39219
Metabolite Identification
Common Name1-Methylbutyl butanoate
Description1-Methylbutyl butanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Based on a literature review a small amount of articles have been published on 1-Methylbutyl butanoate.
Structure
Data?1677000413
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039219 (1-Methylbutyl butanoate)


  Mrv0541 05061310562D          

 11 10  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for HMDB0039219 (1-Methylbutyl butanoate)

HMDB0039219
     RDKit          3D
1-Methylbutyl butanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.3790    0.7431   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.7264    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690   -0.1121   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -0.1621    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    0.4120    1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -0.8971   -0.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -0.9855    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -2.4913    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -0.5729   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381    0.8078   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787    1.8131    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    0.4473   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    1.7686   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365   -0.0017   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    0.4535    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401    1.7783    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -1.1532   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    0.2480   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -0.4136    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -3.0273   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -2.9144    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799   -2.6428    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334   -1.2770   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051   -0.6847    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    0.9625   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    1.0650   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773    1.5119    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504    2.8135   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098    1.7848    0.4908 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 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
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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3D SDF for HMDB0039219 (1-Methylbutyl butanoate)


  Mrv0541 05061310562D          

 11 10  0  0  0  0            999 V2000
   -2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  8  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039219

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C)OC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3

> <INCHI_KEY>
DJOCFLQKCMWABC-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.062792657022356

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentan-2-yl butanoate

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
2.808126893

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.04078082793126

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
44.9331

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentan-2-yl butanoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0039219 (1-Methylbutyl butanoate)

HMDB0039219
     RDKit          3D
1-Methylbutyl butanoate
 29 28  0  0  0  0  0  0  0  0999 V2000
    4.3790    0.7431   -0.8240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.7264    0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0690   -0.1121   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -0.1621    0.1957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    0.4120    1.2932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -0.8971   -0.2875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4422   -0.9855    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6065   -2.4913    0.7324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -0.5729   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4381    0.8078   -1.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787    1.8131    0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1043    0.4473   -1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    1.7686   -0.8952 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365   -0.0017   -0.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3248    0.4535    1.0823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7401    1.7783    0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -1.1532   -0.7473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8014    0.2480   -1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -0.4136    1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9743   -3.0273   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5988   -2.9144    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799   -2.6428    1.5977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334   -1.2770   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5051   -0.6847    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5533    0.9625   -1.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3119    1.0650   -1.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773    1.5119    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2504    2.8135   -0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098    1.7848    0.4908 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  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 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
  7 19  1  0
  8 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
  9 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0039219 (1-Methylbutyl butanoate)

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      -4.414  -1.897   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.256  -1.897   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.413  -4.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    8                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    3    6   11                                                  
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    8    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0039219 (1-Methylbutyl butanoate)

COMPND    HMDB0039219
HETATM    1  C1  UNL     1       4.379   0.743  -0.824  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.143   0.726   0.041  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.069  -0.112  -0.613  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.833  -0.162   0.196  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.671   0.412   1.293  1.00  0.00           O  
HETATM    6  O2  UNL     1      -0.233  -0.897  -0.287  1.00  0.00           O  
HETATM    7  C5  UNL     1      -1.442  -0.986   0.430  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.607  -2.491   0.732  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.547  -0.573  -0.511  1.00  0.00           C  
HETATM   10  C8  UNL     1      -2.438   0.808  -1.049  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.479   1.813   0.076  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.104   0.447  -1.872  1.00  0.00           H  
HETATM   13  H2  UNL     1       4.831   1.769  -0.895  1.00  0.00           H  
HETATM   14  H3  UNL     1       5.137  -0.002  -0.491  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.325   0.453   1.082  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.740   1.778   0.061  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.464  -1.153  -0.747  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.801   0.248  -1.616  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.458  -0.414   1.365  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.974  -3.027  -0.165  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.599  -2.914   0.985  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.280  -2.643   1.598  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.533  -1.277  -1.373  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.505  -0.685   0.045  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.553   0.963  -1.704  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.312   1.065  -1.706  1.00  0.00           H  
HETATM   27  H16 UNL     1      -1.777   1.512   0.847  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.250   2.813  -0.367  1.00  0.00           H  
HETATM   29  H18 UNL     1      -3.510   1.785   0.491  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5    5    6
CONECT    6    7
CONECT    7    8    9   19
CONECT    8   20   21   22
CONECT    9   10   23   24
CONECT   10   11   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0039219 (1-Methylbutyl butanoate)

CCCC(C)OC(=O)CCC
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INCHI for HMDB0039219 (1-Methylbutyl butanoate)

InChI=1S/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Methylbutyl butanoic acidGenerator
1-Methylbutyl butyrateHMDB
2-Pentyl butanoateHMDB
2-Pentyl butyrateHMDB
Butanoic acid, 1-methylbutyl esterHMDB
Butanoic acid, 2-pentyl esterHMDB
Butyric acid, sec-pentyl esterHMDB
FEMA 3893HMDB
Sec-amyl butyrateHMDB
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Namepentan-2-yl butanoate
Traditional Namepentan-2-yl butanoate
CAS Registry Number60415-61-4
SMILES
CCCC(C)OC(=O)CCC
InChI Identifier
InChI=1S/C9H18O2/c1-4-6-8(3)11-9(10)7-5-2/h8H,4-7H2,1-3H3
InChI KeyDJOCFLQKCMWABC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point185.00 to 186.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility117.8 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.177 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.59 g/LALOGPS
logP3.41ALOGPS
logP2.81ChemAxon
logS-2.4ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity44.93 m³·mol⁻¹ChemAxon
Polarizability19.06 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]+135.49231661259
DarkChem[M-H]-135.54831661259
DeepCCS[M+H]+141.44230932474
DeepCCS[M-H]-138.1330932474
DeepCCS[M-2H]-175.44330932474
DeepCCS[M+Na]+150.82930932474
AllCCS[M+H]+142.132859911
AllCCS[M+H-H2O]+138.232859911
AllCCS[M+NH4]+145.632859911
AllCCS[M+Na]+146.732859911
AllCCS[M-H]-140.732859911
AllCCS[M+Na-2H]-142.932859911
AllCCS[M+HCOO]-145.332859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Methylbutyl butanoateCCCC(C)OC(=O)CCC1239.3Standard polar33892256
1-Methylbutyl butanoateCCCC(C)OC(=O)CCC1023.5Standard non polar33892256
1-Methylbutyl butanoateCCCC(C)OC(=O)CCC1028.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 1-Methylbutyl butanoate EI-B (Non-derivatized)splash10-00dl-9000000000-20b64b354a214dfa86bc2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 1-Methylbutyl butanoate EI-B (Non-derivatized)splash10-00dl-9000000000-20b64b354a214dfa86bc2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methylbutyl butanoate GC-MS (Non-derivatized) - 70eV, Positivesplash10-00dl-9100000000-48df0b7c90d624eef6d82017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Methylbutyl butanoate 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-Methylbutyl butanoate 10V, Positive-QTOFsplash10-0ab9-9700000000-558db0c6454d2d0828292016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylbutyl butanoate 20V, Positive-QTOFsplash10-00di-9000000000-18f961927cc9dab025012016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylbutyl butanoate 40V, Positive-QTOFsplash10-00di-9000000000-fcdf3719a39ec23b4e0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylbutyl butanoate 10V, Negative-QTOFsplash10-0a4r-9800000000-87b47b31c44f503d8c9c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylbutyl butanoate 20V, Negative-QTOFsplash10-000i-9100000000-6c7781b8796b43c470802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylbutyl butanoate 40V, Negative-QTOFsplash10-01bl-9000000000-a875953792c1356007562016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylbutyl butanoate 10V, Negative-QTOFsplash10-000i-9200000000-b1f8d8ccc3ec21f5034a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylbutyl butanoate 20V, Negative-QTOFsplash10-00kr-9000000000-55548a51017fc1cf59ed2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylbutyl butanoate 40V, Negative-QTOFsplash10-0673-9000000000-fc68cd0c822b60343b702021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylbutyl butanoate 10V, Positive-QTOFsplash10-00dl-9000000000-84bacfda142e09e4252d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylbutyl butanoate 20V, Positive-QTOFsplash10-00dl-9000000000-7cc27cd64e3891dbad172021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Methylbutyl butanoate 40V, Positive-QTOFsplash10-0006-9000000000-47fe78f166fc73ba9c282021-09-22Wishart 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
  • Extracellular
  • Membrane
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 IDFDB018751
KNApSAcK IDNot Available
Chemspider ID39430
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound43263
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1470111
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.