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Showing metabocard for Diisobutylcarbinol (HMDB0031153)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:41:19 UTC
Update Date2023-02-21 17:19:55 UTC
HMDB IDHMDB0031153
Secondary Accession Numbers
  • HMDB31153
Metabolite Identification
Common NameDiisobutylcarbinol
DescriptionDiisobutylcarbinol belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). Diisobutylcarbinol is a mild, ethereal, and fermented tasting compound. Based on a literature review very few articles have been published on Diisobutylcarbinol.
Structure
Data?1676999995
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031153 (Diisobutylcarbinol)

  Mrv0541 05061305462D          

 10  9  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
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3D MOL for HMDB0031153 (Diisobutylcarbinol)

HMDB0031153
     RDKit          3D
Diisobutylcarbinol
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.4522   -1.3615    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962   -0.0193   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287    0.6758   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    0.8414    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    0.2696    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    1.1996    1.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    0.1033   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064   -0.4792   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    0.3621    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089   -0.7811   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -1.2168    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920   -1.8266   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -2.0598    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -0.1217   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    1.5967   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    0.8394    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -0.0374   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    0.9981    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715    1.8340    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -0.6832    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    1.6564    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    1.0736   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.5794   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -1.4568    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    0.1508    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    0.1663    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    1.4607    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    0.0793   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862   -1.6867   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -0.9977   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
M  END
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3D SDF for HMDB0031153 (Diisobutylcarbinol)

  Mrv0541 05061305462D          

 10  9  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  5  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031153

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CC(O)CC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3

> <INCHI_KEY>
HXQPUEQDBSPXTE-UHFFFAOYSA-N

> <FORMULA>
C9H20O

> <MOLECULAR_WEIGHT>
144.2545

> <EXACT_MASS>
144.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.570425043538286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,6-dimethylheptan-4-ol

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
2.7630262233333336

> <ALOGPS_LOGS>
-2.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.131651924668386

> <JCHEM_PKA_STRONGEST_BASIC>
-0.991615448150048

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
44.7759

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-dimethyl-4-heptanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031153 (Diisobutylcarbinol)

HMDB0031153
     RDKit          3D
Diisobutylcarbinol
 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.4522   -1.3615    0.3338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1962   -0.0193   -0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287    0.6758   -0.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2631    0.8414    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013    0.2696    0.7360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    1.1996    1.4961 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538    0.1033   -0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064   -0.4792   -0.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402    0.3621    0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0089   -0.7811   -1.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -1.2168    1.3794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2920   -1.8266   -0.2235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156   -2.0598    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -0.1217   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4593    1.5967   -1.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0297    0.8394    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -0.0374   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7117    0.9981    1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1715    1.8340    0.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -0.6832    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    1.6564    2.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9838    1.0736   -1.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3566   -0.5794   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0338   -1.4568    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9092    0.1508    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    0.1663    0.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284    1.4607    0.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846    0.0793   -2.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5862   -1.6867   -1.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566   -0.9977   -1.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
M  END
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PDB for HMDB0031153 (Diisobutylcarbinol)

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      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310  -0.206   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.358   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.025  -0.206   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.310   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.357   1.334   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.357  -0.206   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4    8                                                            
CONECT    5    7    9                                                       
CONECT    6    8    9                                                       
CONECT    7    1    2    5                                                  
CONECT    8    3    4    6                                                  
CONECT    9    5    6   10                                                  
CONECT   10    9                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0031153 (Diisobutylcarbinol)

COMPND    HMDB0031153
HETATM    1  C1  UNL     1      -2.452  -1.361   0.334  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.196  -0.019  -0.239  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.529   0.676  -0.426  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.263   0.841   0.555  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.101   0.270   0.736  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.837   1.200   1.496  1.00  0.00           O  
HETATM    7  C6  UNL     1       0.854   0.103  -0.561  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.206  -0.479  -0.243  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.040   0.362   0.663  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.009  -0.781  -1.489  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.847  -1.217   1.379  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.292  -1.827  -0.223  1.00  0.00           H  
HETATM   13  H3  UNL     1      -1.616  -2.060   0.312  1.00  0.00           H  
HETATM   14  H4  UNL     1      -1.763  -0.122  -1.275  1.00  0.00           H  
HETATM   15  H5  UNL     1      -3.459   1.597  -1.019  1.00  0.00           H  
HETATM   16  H6  UNL     1      -4.030   0.839   0.561  1.00  0.00           H  
HETATM   17  H7  UNL     1      -4.190  -0.037  -0.974  1.00  0.00           H  
HETATM   18  H8  UNL     1      -1.712   0.998   1.557  1.00  0.00           H  
HETATM   19  H9  UNL     1      -1.172   1.834   0.092  1.00  0.00           H  
HETATM   20  H10 UNL     1       0.135  -0.683   1.281  1.00  0.00           H  
HETATM   21  H11 UNL     1       0.263   1.656   2.163  1.00  0.00           H  
HETATM   22  H12 UNL     1       0.984   1.074  -1.091  1.00  0.00           H  
HETATM   23  H13 UNL     1       0.357  -0.579  -1.269  1.00  0.00           H  
HETATM   24  H14 UNL     1       2.034  -1.457   0.267  1.00  0.00           H  
HETATM   25  H15 UNL     1       2.909   0.151   1.737  1.00  0.00           H  
HETATM   26  H16 UNL     1       4.134   0.166   0.461  1.00  0.00           H  
HETATM   27  H17 UNL     1       2.928   1.461   0.491  1.00  0.00           H  
HETATM   28  H18 UNL     1       3.085   0.079  -2.165  1.00  0.00           H  
HETATM   29  H19 UNL     1       2.586  -1.687  -1.969  1.00  0.00           H  
HETATM   30  H20 UNL     1       4.057  -0.998  -1.142  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4   14
CONECT    3   15   16   17
CONECT    4    5   18   19
CONECT    5    6    7   20
CONECT    6   21
CONECT    7    8   22   23
CONECT    8    9   10   24
CONECT    9   25   26   27
CONECT   10   28   29   30
END
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SMILES for HMDB0031153 (Diisobutylcarbinol)

CC(C)CC(O)CC(C)C
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INCHI for HMDB0031153 (Diisobutylcarbinol)

InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2, 6-Dimethyl-4-heptanolHMDB
2,6-Dimethyl heptanol-4HMDB
2,6-Dimethyl-4-heptanolHMDB, MeSH
2,6-Dimethylheptanol-4HMDB
4-Hydroxy-2,6-dimethyl heptaneHMDB
FEMA 3140HMDB
Diisobutyl carbinolMeSH
Chemical FormulaC9H20O
Average Molecular Weight144.2545
Monoisotopic Molecular Weight144.151415262
IUPAC Name2,6-dimethylheptan-4-ol
Traditional Name2,6-dimethyl-4-heptanol
CAS Registry Number108-82-7
SMILES
CC(C)CC(O)CC(C)C
InChI Identifier
InChI=1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3
InChI KeyHXQPUEQDBSPXTE-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point174.00 to 178.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0.44 mg/mL at 25 °CNot Available
LogP2.918 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • 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 IDFDB003167
KNApSAcK IDC00016757
Chemspider ID7669
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7957
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1035301
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.. .