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Showing metabocard for Diisopropyl ether (HMDB0251356)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 08:41:37 UTC
Update Date2021-09-26 23:03:20 UTC
HMDB IDHMDB0251356
Secondary Accession NumbersNone
Metabolite Identification
Common NameDiisopropyl ether
DescriptionDiisopropyl ether belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups. It is a colorless liquid that is slightly soluble in water, but miscible with organic solvents. Diisopropyl ether is an extremely weak basic (essentially neutral) compound (based on its pKa). Whereas at 20 °C, diethyl ether will dissolve 1% by weight water, DIPE only dissolves half as much. DIPE is used as an antiknock agent. This reaction proceeds more easily than for ethyl ether, due to the secondary carbon next to the oxygen atom. For safety reasons, methyl tert-butyl ether is often used as an alternative solvent. Diisopropyl ether can form explosive peroxides upon standing in air for long periods. This compound has been identified in human blood as reported by (PMID: 31557052 ). Diisopropyl ether is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Diisopropyl ether 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 HMDB0251356 (Diisopropyl ether)

  Mrv1572004191602372D          

  7  6  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for HMDB0251356 (Diisopropyl ether)

HMDB0251356
     RDKit          3D
Diisopropyl ether
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.0112   -1.2501   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -0.0021    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975    1.1344   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -0.1150   -0.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    0.0327    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -1.1456    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.2378   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -2.0142    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -1.6205   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -0.9463    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674    0.1861    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    0.8702   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    2.1131   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578    1.1172    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404    0.2170    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -1.0098   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -2.0417    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -1.2645    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    1.0769   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    2.1741   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    1.2500    0.4372 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
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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3D SDF for HMDB0251356 (Diisopropyl ether)

  Mrv1572004191602372D          

  7  6  0  0  0  0            999 V2000
   -1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251356

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)OC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3

> <INCHI_KEY>
ZAFNJMIOTHYJRJ-UHFFFAOYSA-N

> <FORMULA>
C6H14O

> <MOLECULAR_WEIGHT>
102.177

> <EXACT_MASS>
102.104465071

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
12.938973600767909

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(propan-2-yloxy)propane

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.671315393666667

> <ALOGPS_LOGS>
-1.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.1585470773187705

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
31.3473

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diisopropyl ether

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0251356 (Diisopropyl ether)

HMDB0251356
     RDKit          3D
Diisopropyl ether
 21 20  0  0  0  0  0  0  0  0999 V2000
   -2.0112   -1.2501   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1611   -0.0021    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975    1.1344   -0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -0.1150   -0.5375 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1360    0.0327    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0750   -1.1456    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9469    1.2378   -0.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7583   -2.0142    0.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9029   -1.6205   -1.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0769   -0.9463    0.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9674    0.1861    1.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393    0.8702   -1.5254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5091    2.1131   -0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578    1.1172    0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404    0.2170    1.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -1.0098   -0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -2.0417    0.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5930   -1.2645    1.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2585    1.0769   -1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    2.1741   -0.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8682    1.2500    0.4372 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
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  5 15  1  0
  6 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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PDB for HMDB0251356 (Diisopropyl ether)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    6                                                            
CONECT    5    1    2    7                                                  
CONECT    6    3    4    7                                                  
CONECT    7    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0251356 (Diisopropyl ether)

COMPND    HMDB0251356
HETATM    1  C1  UNL     1      -2.011  -1.250  -0.031  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.161  -0.002   0.090  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.998   1.134  -0.500  1.00  0.00           C  
HETATM    4  O1  UNL     1       0.060  -0.115  -0.538  1.00  0.00           O  
HETATM    5  C4  UNL     1       1.136   0.033   0.318  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.075  -1.146   0.295  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.947   1.238  -0.168  1.00  0.00           C  
HETATM    8  H1  UNL     1      -1.758  -2.014   0.729  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.903  -1.621  -1.070  1.00  0.00           H  
HETATM   10  H3  UNL     1      -3.077  -0.946   0.184  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.967   0.186   1.164  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.239   0.870  -1.525  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.509   2.113  -0.363  1.00  0.00           H  
HETATM   14  H7  UNL     1      -2.958   1.117   0.086  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.840   0.217   1.364  1.00  0.00           H  
HETATM   16  H9  UNL     1       2.898  -1.010  -0.459  1.00  0.00           H  
HETATM   17  H10 UNL     1       1.523  -2.042   0.008  1.00  0.00           H  
HETATM   18  H11 UNL     1       2.593  -1.265   1.290  1.00  0.00           H  
HETATM   19  H12 UNL     1       2.258   1.077  -1.223  1.00  0.00           H  
HETATM   20  H13 UNL     1       1.382   2.174  -0.090  1.00  0.00           H  
HETATM   21  H14 UNL     1       2.868   1.250   0.437  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    4   11
CONECT    3   12   13   14
CONECT    4    5
CONECT    5    6    7   15
CONECT    6   16   17   18
CONECT    7   19   20   21
END
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SMILES for HMDB0251356 (Diisopropyl ether)

CC(C)OC(C)C
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INCHI for HMDB0251356 (Diisopropyl ether)

InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Isopropyl etherMeSH
Diisopropyl etherMeSH
Chemical FormulaC6H14O
Average Molecular Weight102.177
Monoisotopic Molecular Weight102.104465071
IUPAC Name2-(propan-2-yloxy)propane
Traditional Namediisopropyl ether
CAS Registry NumberNot Available
SMILES
CC(C)OC(C)C
InChI Identifier
InChI=1S/C6H14O/c1-5(2)7-6(3)4/h5-6H,1-4H3
InChI KeyZAFNJMIOTHYJRJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkDiisopropyl ether
METLIN IDNot Available
PubChem Compound7914
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 ]