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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:23:00 UTC

Update Date

2022-03-07 02:55:12 UTC

HMDB ID

HMDB0037137

Secondary Accession Numbers

HMDB37137

Metabolite Identification

Common Name

Butyl butyryllactate

Description

Butyl butyryllactate 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 Butyl butyryllactate.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0037137
     RDKit          3D
Butyl butyryllactate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.8524    0.5530    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417    0.7359    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806    0.6540    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -0.6743   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -0.8257   -0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -0.7535   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -0.5341    1.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.9270   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137   -2.2837   -1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -0.8151   -0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    0.0564   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    0.8488   -1.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012    0.1353    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854    1.1778    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0295    1.1654    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564    0.8216   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860   -0.5145    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7593    1.1604    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317    0.0813    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8329    1.7858    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    1.4358   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    0.8145    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   -0.7565   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153   -1.5284    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -0.1765   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -3.1110   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -2.3392   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055   -2.2861   -2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422    0.3542    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -0.8555    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    2.1825    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005    1.0097   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986    0.3825    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    2.1230    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954    0.9035    0.7343 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  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
M  END


  Mrv0541 05061309352D          

 15 14  0  0  0  0            999 V2000
   -4.3164   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1138   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1730   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993   -2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7441   -0.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4586   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6849   -1.7309    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  6  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  2  0  0  0  0
 13 11  2  0  0  0  0
 14  8  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037137

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3

> <INCHI_KEY>
NORZZKKLCYMBBF-UHFFFAOYSA-N

> <FORMULA>
C11H20O4

> <MOLECULAR_WEIGHT>
216.2741

> <EXACT_MASS>
216.136159128

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
23.987412899995547

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-butoxy-1-oxopropan-2-yl butanoate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.5841934749999993

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.900549988153275

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
55.86190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-butoxy-1-oxopropan-2-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037137
     RDKit          3D
Butyl butyryllactate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.8524    0.5530    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417    0.7359    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806    0.6540    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -0.6743   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -0.8257   -0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -0.7535   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -0.5341    1.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.9270   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137   -2.2837   -1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -0.8151   -0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    0.0564   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    0.8488   -1.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012    0.1353    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854    1.1778    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0295    1.1654    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564    0.8216   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860   -0.5145    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7593    1.1604    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317    0.0813    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8329    1.7858    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    1.4358   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    0.8145    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   -0.7565   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153   -1.5284    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -0.1765   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -3.1110   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -2.3392   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055   -2.2861   -2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422    0.3542    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -0.8555    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    2.1825    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005    1.0097   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986    0.3825    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    2.1230    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954    0.9035    0.7343 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  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
M  END

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      -8.057  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.613  -3.231   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.055  -5.541   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.724  -3.231   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.279  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.946  -3.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.055  -4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.612  -4.001   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.389  -3.231   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.612  -5.541   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.389  -1.691   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.723  -4.001   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.278  -3.231   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    9                                                            
CONECT    4    1    6                                                       
CONECT    5    2    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   10                                                       
CONECT    8    6   14                                                       
CONECT    9    3   11   15                                                  
CONECT   10    7   12   15                                                  
CONECT   11    9   13   14                                                  
CONECT   12   10                                                            
CONECT   13   11                                                            
CONECT   14    8   11                                                       
CONECT   15    9   10                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   28    0
END

COMPND    HMDB0037137
HETATM    1  C1  UNL     1      -5.852   0.553   0.191  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.742   0.736   1.202  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.381   0.654   0.544  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.190  -0.674  -0.112  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.945  -0.826  -0.748  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.709  -0.754  -0.134  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.687  -0.534   1.103  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.569  -0.927  -0.893  1.00  0.00           C  
HETATM    9  C7  UNL     1       0.514  -2.284  -1.605  1.00  0.00           C  
HETATM   10  O3  UNL     1       1.689  -0.815  -0.075  1.00  0.00           O  
HETATM   11  C8  UNL     1       2.727   0.056  -0.236  1.00  0.00           C  
HETATM   12  O4  UNL     1       2.693   0.849  -1.213  1.00  0.00           O  
HETATM   13  C9  UNL     1       3.901   0.135   0.668  1.00  0.00           C  
HETATM   14  C10 UNL     1       4.885   1.178   0.257  1.00  0.00           C  
HETATM   15  C11 UNL     1       6.029   1.165   1.244  1.00  0.00           C  
HETATM   16  H1  UNL     1      -5.556   0.822  -0.822  1.00  0.00           H  
HETATM   17  H2  UNL     1      -6.186  -0.515   0.270  1.00  0.00           H  
HETATM   18  H3  UNL     1      -6.759   1.160   0.449  1.00  0.00           H  
HETATM   19  H4  UNL     1      -4.832   0.081   2.075  1.00  0.00           H  
HETATM   20  H5  UNL     1      -4.833   1.786   1.588  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.308   1.436  -0.241  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.572   0.814   1.276  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.967  -0.757  -0.918  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.415  -1.528   0.577  1.00  0.00           H  
HETATM   25  H10 UNL     1       0.666  -0.177  -1.709  1.00  0.00           H  
HETATM   26  H11 UNL     1       0.514  -3.111  -0.864  1.00  0.00           H  
HETATM   27  H12 UNL     1       1.446  -2.339  -2.212  1.00  0.00           H  
HETATM   28  H13 UNL     1      -0.406  -2.286  -2.216  1.00  0.00           H  
HETATM   29  H14 UNL     1       3.542   0.354   1.684  1.00  0.00           H  
HETATM   30  H15 UNL     1       4.399  -0.856   0.632  1.00  0.00           H  
HETATM   31  H16 UNL     1       4.416   2.183   0.291  1.00  0.00           H  
HETATM   32  H17 UNL     1       5.300   1.010  -0.751  1.00  0.00           H  
HETATM   33  H18 UNL     1       5.899   0.382   2.030  1.00  0.00           H  
HETATM   34  H19 UNL     1       6.153   2.123   1.774  1.00  0.00           H  
HETATM   35  H20 UNL     1       6.995   0.904   0.734  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3   19   20
CONECT    3    4   21   22
CONECT    4    5   23   24
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   10   25
CONECT    9   26   27   28
CONECT   10   11
CONECT   11   12   12   13
CONECT   13   14   29   30
CONECT   14   15   31   32
CONECT   15   33   34   35
END

HMDB0037137
     RDKit          3D
Butyl butyryllactate
 35 34  0  0  0  0  0  0  0  0999 V2000
   -5.8524    0.5530    0.1912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7417    0.7359    1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3806    0.6540    0.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1900   -0.6743   -0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9451   -0.8257   -0.7476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089   -0.7535   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6866   -0.5341    1.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689   -0.9270   -0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137   -2.2837   -1.6048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6892   -0.8151   -0.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7270    0.0564   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6933    0.8488   -1.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9012    0.1353    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8854    1.1778    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0295    1.1654    1.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5564    0.8216   -0.8222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1860   -0.5145    0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7593    1.1604    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8317    0.0813    2.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8329    1.7858    1.5878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3079    1.4358   -0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724    0.8145    1.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9671   -0.7565   -0.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4153   -1.5284    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6662   -0.1765   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144   -3.1110   -0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462   -2.3392   -2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4055   -2.2861   -2.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5422    0.3542    1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3994   -0.8555    0.6323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4158    2.1825    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3005    1.0097   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8986    0.3825    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1531    2.1230    1.7736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9954    0.9035    0.7343 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  2  0
  6  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  2 19  1  0
  2 20  1  0
  3 21  1  0
  3 22  1  0
  4 23  1  0
  4 24  1  0
  8 25  1  0
  9 26  1  0
  9 27  1  0
  9 28  1  0
 13 29  1  0
 13 30  1  0
 14 31  1  0
 14 32  1  0
 15 33  1  0
 15 34  1  0
 15 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Butyl butyryllactic acid	Generator
2-Butoxy-1-methyl-2-oxoethyl butanoate	HMDB
2-Butoxy-1-methyl-2-oxoethyl butanoate, 9ci	HMDB
2-Butoxy-1-methyl-2-oxoethyl butyrate	HMDB
Butanoic acid, 2-butoxy-1-methyl-2-oxoethyl ester	HMDB
Butyl butyrolactate	HMDB
Butyl butyryl lactate	HMDB
Butyl O-butyryllactate	HMDB
Butylbutyryl lactate	HMDB
Butyric acid, ester with butyl lactate	HMDB
FEMA 2190	HMDB
Lactic acid, butyl ester, butyrate	HMDB
N-Butyl N-butyryl lactate	HMDB

Chemical Formula

C₁₁H₂₀O₄

Average Molecular Weight

216.2741

Monoisotopic Molecular Weight

216.136159128

IUPAC Name

1-butoxy-1-oxopropan-2-yl butanoate

Traditional Name

1-butoxy-1-oxopropan-2-yl butanoate

CAS Registry Number

7492-70-8

SMILES

CCCCOC(=O)C(C)OC(=O)CCC

InChI Identifier

InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3

InChI Key

NORZZKKLCYMBBF-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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acid esters

Direct Parent

Fatty acid esters

Alternative Parents

Substituents

Fatty acid ester
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.26 g/L	ALOGPS
logP	2.85	ALOGPS
logP	2.58	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	55.86 m³·mol⁻¹	ChemAxon
Polarizability	23.99 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	151.624	31661259
DarkChem	[M-H]-	147.941	31661259
DeepCCS	[M+H]+	155.632	30932474
DeepCCS	[M-H]-	152.278	30932474
DeepCCS	[M-2H]-	188.791	30932474
DeepCCS	[M+Na]+	164.499	30932474
AllCCS	[M+H]+	155.0	32859911
AllCCS	[M+H-H2O]+	151.7	32859911
AllCCS	[M+NH4]+	158.1	32859911
AllCCS	[M+Na]+	159.0	32859911
AllCCS	[M-H]-	153.3	32859911
AllCCS	[M+Na-2H]-	154.5	32859911
AllCCS	[M+HCOO]-	156.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Butyl butyryllactate	CCCCOC(=O)C(C)OC(=O)CCC	1849.3	Standard polar	33892256
Butyl butyryllactate	CCCCOC(=O)C(C)OC(=O)CCC	1293.6	Standard non polar	33892256
Butyl butyryllactate	CCCCOC(=O)C(C)OC(=O)CCC	1389.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Butyl butyryllactate EI-B (Non-derivatized)	splash10-00dl-9100000000-ccd0755d36efe65fbd6d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl butyryllactate EI-B (Non-derivatized)	splash10-00di-9000000000-2c1d76adf09dcd7c622a	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl butyryllactate EI-B (Non-derivatized)	splash10-00dl-9100000000-ccd0755d36efe65fbd6d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Butyl butyryllactate EI-B (Non-derivatized)	splash10-00di-9000000000-2c1d76adf09dcd7c622a	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl butyryllactate GC-MS (Non-derivatized) - 70eV, Positive	splash10-066r-8900000000-26e0027dcd73963b2886	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Butyl butyryllactate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl butyryllactate 10V, Positive-QTOF	splash10-01dj-9740000000-f9ba389b3c33e05b96f3	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl butyryllactate 20V, Positive-QTOF	splash10-0ab9-9200000000-a4e416cd09bca1f5fbf9	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl butyryllactate 40V, Positive-QTOF	splash10-0596-9000000000-7912193c9392d31699c0	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl butyryllactate 10V, Negative-QTOF	splash10-014r-7940000000-0a0d35df507fb91c069b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl butyryllactate 20V, Negative-QTOF	splash10-0avv-9700000000-1a3ed1a4b73bbf8ea613	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl butyryllactate 40V, Negative-QTOF	splash10-00ri-9000000000-5c5a949dc434d29a187b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl butyryllactate 10V, Negative-QTOF	splash10-014j-9560000000-9beddfd3e398b9645662	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl butyryllactate 20V, Negative-QTOF	splash10-00di-9100000000-2e9a58a49ae7a26c117e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl butyryllactate 40V, Negative-QTOF	splash10-014i-9000000000-631f2eb3fae22dfb276b	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl butyryllactate 10V, Positive-QTOF	splash10-0ar0-9510000000-8fe0d3679101ca0e468e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl butyryllactate 20V, Positive-QTOF	splash10-05fr-9200000000-d6c71a1cdedab21fbe58	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Butyl butyryllactate 40V, Positive-QTOF	splash10-0596-9000000000-3cb2c54b2bf00ebf694a	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016132

KNApSAcK ID

Not Available

Chemspider ID

22539

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24114

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Butyl butyryllactate (HMDB0037137)

MOL for HMDB0037137 (Butyl butyryllactate)

3D MOL for HMDB0037137 (Butyl butyryllactate)

3D SDF for HMDB0037137 (Butyl butyryllactate)

3D-SDF for HMDB0037137 (Butyl butyryllactate)

PDB for HMDB0037137 (Butyl butyryllactate)

3D PDB for HMDB0037137 (Butyl butyryllactate)

SMILES for HMDB0037137 (Butyl butyryllactate)

INCHI for HMDB0037137 (Butyl butyryllactate)

Structure for HMDB0037137 (Butyl butyryllactate)

3D Structure for HMDB0037137 (Butyl butyryllactate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra