Showing metabocard for butyl butanoate (MMDBc0033438)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 04:48:36 UTC
Update Date2024-09-29 04:55:33 UTC
Metabolite IDMMDBc0033438
Metabolite Identification
Common Namebutyl butanoate
DescriptionButyl butyrate, or butyl butanoate, is an organic compound that is an ester formed by the condensation of butyric acid and n-butanol. It is a clear, colorless liquid that is insoluble in water, but miscible with ethanol and diethyl ether. Its refractive index is 1.406 at 20 °C. Butyl butyrate is found in alcoholic beverages. Butyl butyrate is present in many fruits, e.g. banana, cherry, melon, plum, also present in gruyere de comte cheese, cider, soybean etc. Butyl butyrate is used in fruit flavour compositions Butyl butyrate is an organic compound which is an ester formed by the condensation of butyric acid and butanol. It is a clear, colorless liquid that is insoluble in water, but miscible with ethanol and diethyl ether.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f4705145048>


  Mrv1652305271900042D          

 10  9  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
   -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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x00007f4705145048>

HMDB0039620
     RDKit          3D
Butyl butyrate
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.1121    0.6841   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544   -0.4367   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -0.2312    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -1.4030   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389   -1.3503    0.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -0.3439    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    0.6122   -0.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -0.3651    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    0.8715    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167    0.8337   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    1.4802   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    0.3390   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685    1.1281    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927   -0.5454   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169   -1.3766   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    0.7052   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -0.2006    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -2.3199    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -1.5477   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -0.3845    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -1.3013    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547    1.7433    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609    0.8838    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -0.1725   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516    1.0869   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.6107   -1.4040 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
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
Download

3D SDF for #<Metabolite:0x00007f4705145048>


  Mrv1652305271900042D          

 10  9  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
   -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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  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  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033438

> <DATABASE_NAME>
MIME

> <SMILES>
CCCCOC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3

> <INCHI_KEY>
XUPYJHCZDLZNFP-UHFFFAOYSA-N

> <FORMULA>
C8H16O2

> <MOLECULAR_WEIGHT>
144.2114

> <EXACT_MASS>
144.115029756

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.34434242152357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butyl butanoate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.391551868333333

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.032619365198107

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
40.514300000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyl butyrate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f4705145048>

HMDB0039620
     RDKit          3D
Butyl butyrate
 26 25  0  0  0  0  0  0  0  0999 V2000
    4.1121    0.6841   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544   -0.4367   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8139   -0.2312    0.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332   -1.4030   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389   -1.3503    0.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657   -0.3439    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    0.6122   -0.4843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -0.3651    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    0.8715    0.5254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167    0.8337   -0.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9930    1.4802   -0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    0.3390   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9685    1.1281    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9927   -0.5454   -1.5572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169   -1.3766   -0.1074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3583    0.7052   -0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0220   -0.2006    1.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4365   -2.3199    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -1.5477   -1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5296   -0.3845    2.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063   -1.3013    0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7547    1.7433    0.8446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3609    0.8838    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -0.1725   -1.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5516    1.0869   -1.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    1.6107   -1.4040 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
  9 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
M  END
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PDB for #<Metabolite:0x00007f4705145048>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         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      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       0.921  -1.897   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   10                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for #<Metabolite:0x00007f4705145048>

COMPND    HMDB0039620
HETATM    1  C1  UNL     1       4.112   0.684  -0.155  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.154  -0.437  -0.464  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.814  -0.231   0.245  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.933  -1.403  -0.130  1.00  0.00           C  
HETATM    5  O1  UNL     1      -0.339  -1.350   0.452  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.266  -0.344   0.268  1.00  0.00           C  
HETATM    7  O2  UNL     1      -0.949   0.612  -0.484  1.00  0.00           O  
HETATM    8  C6  UNL     1      -2.609  -0.365   0.930  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.376   0.871   0.525  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.517   0.834  -0.983  1.00  0.00           C  
HETATM   11  H1  UNL     1       3.993   1.480  -0.922  1.00  0.00           H  
HETATM   12  H2  UNL     1       5.174   0.339  -0.212  1.00  0.00           H  
HETATM   13  H3  UNL     1       3.969   1.128   0.831  1.00  0.00           H  
HETATM   14  H4  UNL     1       2.993  -0.545  -1.557  1.00  0.00           H  
HETATM   15  H5  UNL     1       3.617  -1.377  -0.107  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.358   0.705  -0.139  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.022  -0.201   1.331  1.00  0.00           H  
HETATM   18  H8  UNL     1       1.436  -2.320   0.295  1.00  0.00           H  
HETATM   19  H9  UNL     1       0.935  -1.548  -1.219  1.00  0.00           H  
HETATM   20  H10 UNL     1      -2.530  -0.385   2.021  1.00  0.00           H  
HETATM   21  H11 UNL     1      -3.106  -1.301   0.605  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.755   1.743   0.845  1.00  0.00           H  
HETATM   23  H13 UNL     1      -4.361   0.884   1.034  1.00  0.00           H  
HETATM   24  H14 UNL     1      -3.298  -0.172  -1.397  1.00  0.00           H  
HETATM   25  H15 UNL     1      -4.552   1.087  -1.298  1.00  0.00           H  
HETATM   26  H16 UNL     1      -2.855   1.611  -1.404  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6
CONECT    6    7    7    8
CONECT    8    9   20   21
CONECT    9   10   22   23
CONECT   10   24   25   26
END
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SMILES for #<Metabolite:0x00007f4705145048>

CCCCOC(=O)CCC
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INCHI for #<Metabolite:0x00007f4705145048>

InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
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Synonyms
ValueSource
N-Butyl butanoateChEBI
N-Butyl butyrateChEBI
N-Butyric N-butyl esterChEBI
N-Butyl butanoic acidGenerator
N-Butyl butyric acidGenerator
Butyl butyric acidGenerator
1-Butyl butyrateHMDB
Butanoic acid, butyl esterHMDB
Butyl butanoateHMDB
Butyl butylateHMDB
Butyl ester OF butanoic acidHMDB
Butyl N-butyrateHMDB, MeSH
Butyric acid, butyl esterHMDB
FEMA 2186HMDB
N-Butyl N-butanoateHMDB, MeSH
N-Butyl N-butyrateHMDB, MeSH
N-Butyl-N-butyrateHMDB
N-Butyric acid N-butyl esterHMDB
Butryl butyric acidGenerator
Butyl butyrateMeSH
Molecular FormulaC8H16O2
Average Mass144.2114
Monoisotopic Mass144.115029756
IUPAC Namebutyl butanoate
Traditional Namebutyl butyrate
CAS Registry Number109-21-7
SMILES
CCCCOC(=O)CCC
InChI Identifier
InChI=1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3
InChI KeyXUPYJHCZDLZNFP-UHFFFAOYSA-N