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Showing metabocard for 3,3-Dimethylhexane (HMDB0031418)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:43:01 UTC
Update Date2022-03-07 02:52:58 UTC
HMDB IDHMDB0031418
Secondary Accession Numbers
  • HMDB31418
Metabolite Identification
Common Name3,3-Dimethylhexane
Description3,3-Dimethylhexane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 3,3-Dimethylhexane is possibly neutral. 3,3-Dimethylhexane has been detected, but not quantified, in herbs and spices and tea. 3,3-Dimethylhexane is a potentially toxic compound. Volatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. Treatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. 3,3-Dimethylhexane is present in petroleum distillates. Petroleum distillates are also irritating to the skin. Petroleum distillate poisoning may cause nausea, vomiting, cough, pulmonary irritation progressing to pulmonary edema, bloody sputum, and bronchial pneumonia. Petroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. At high amounts, central nervous system depression may also occur, with symptoms such as weakness, dizziness, slow and shallow respiration, unconsciousness, and convulsions.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031418 (3,3-Dimethylhexane)

  Mrv1652305261923582D          

  8  7  0  0  0  0            999 V2000
    2.0625    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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
   -0.8250    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  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
  8  7  1  0  0  0  0
M  END
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3D MOL for HMDB0031418 (3,3-Dimethylhexane)

HMDB0031418
     RDKit          3D
3,3-Dimethylhexane
 26 25  0  0  0  0  0  0  0  0999 V2000
    2.5223    0.9135    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -0.5362    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -0.8538    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -0.3943   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   -0.8920   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -1.1395    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    1.0402    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677    1.4929   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    1.4087   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    1.0053    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    1.5165    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -1.0896   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -0.9693    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -1.9862    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -0.4890    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -0.3185   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -1.9721   -1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   -0.7679   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -2.1699    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648   -1.1773   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262   -0.5727    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702    1.2860    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928    1.7241   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    1.4655   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    2.5590   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    0.9165   -0.2397 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
  4  6  1  0
  4  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
M  END
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3D SDF for HMDB0031418 (3,3-Dimethylhexane)

  Mrv1652305261923582D          

  8  7  0  0  0  0            999 V2000
    2.0625    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    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
   -0.8250    0.0000    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 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  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
  8  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031418

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C)(C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-5-7-8(3,4)6-2/h5-7H2,1-4H3

> <INCHI_KEY>
KUMXLFIBWFCMOJ-UHFFFAOYSA-N

> <FORMULA>
C8H18

> <MOLECULAR_WEIGHT>
114.2285

> <EXACT_MASS>
114.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
15.763483157085066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3-dimethylhexane

> <ALOGPS_LOGP>
4.89

> <JCHEM_LOGP>
3.718204109

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
38.4319

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-dimethyl hexane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031418 (3,3-Dimethylhexane)

HMDB0031418
     RDKit          3D
3,3-Dimethylhexane
 26 25  0  0  0  0  0  0  0  0999 V2000
    2.5223    0.9135    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1333   -0.5362    0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7968   -0.8538    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -0.3943   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   -0.8920   -1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6080   -1.1395    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7004    1.0402    0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9677    1.4929   -0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    1.4087   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6676    1.0053    0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1267    1.5165    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667   -1.0896   -0.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796   -0.9693    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649   -1.9862    0.8299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -0.4890    1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0603   -0.3185   -2.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -1.9721   -1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6059   -0.7679   -1.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2753   -2.1699    0.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4648   -1.1773   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262   -0.5727    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8702    1.2860    1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0928    1.7241   -0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8443    1.4655   -1.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1206    2.5590   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8380    0.9165   -0.2397 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
  4  6  1  0
  4  7  1  0
  7  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
M  END
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PDB for HMDB0031418 (3,3-Dimethylhexane)

HEADER    PROTEIN                                 26-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-19         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   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  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    5                                                            
CONECT    2    6                                                            
CONECT    3    8                                                            
CONECT    4    8                                                            
CONECT    5    1    7                                                       
CONECT    6    2    8                                                       
CONECT    7    5    8                                                       
CONECT    8    3    4    6    7                                             
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0031418 (3,3-Dimethylhexane)

COMPND    HMDB0031418
HETATM    1  C1  UNL     1       2.522   0.914   0.047  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.133  -0.536   0.142  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.797  -0.854   0.667  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.414  -0.394  -0.035  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.520  -0.892  -1.461  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.608  -1.140   0.655  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.700   1.040   0.161  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.968   1.493  -0.561  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.277   1.409  -0.892  1.00  0.00           H  
HETATM   10  H2  UNL     1       3.668   1.005   0.101  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.127   1.516   0.887  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.367  -1.090  -0.801  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.880  -0.969   0.884  1.00  0.00           H  
HETATM   14  H6  UNL     1       0.765  -1.986   0.830  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.793  -0.489   1.752  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.060  -0.319  -2.174  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.327  -1.972  -1.452  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.606  -0.768  -1.741  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.275  -2.170   0.871  1.00  0.00           H  
HETATM   20  H12 UNL     1      -2.465  -1.177  -0.048  1.00  0.00           H  
HETATM   21  H13 UNL     1      -1.926  -0.573   1.546  1.00  0.00           H  
HETATM   22  H14 UNL     1      -0.870   1.286   1.229  1.00  0.00           H  
HETATM   23  H15 UNL     1       0.093   1.724  -0.192  1.00  0.00           H  
HETATM   24  H16 UNL     1      -1.844   1.466  -1.663  1.00  0.00           H  
HETATM   25  H17 UNL     1      -2.121   2.559  -0.283  1.00  0.00           H  
HETATM   26  H18 UNL     1      -2.838   0.916  -0.240  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5    6    7
CONECT    5   16   17   18
CONECT    6   19   20   21
CONECT    7    8   22   23
CONECT    8   24   25   26
END
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SMILES for HMDB0031418 (3,3-Dimethylhexane)

CCCC(C)(C)CC
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INCHI for HMDB0031418 (3,3-Dimethylhexane)

InChI=1S/C8H18/c1-5-7-8(3,4)6-2/h5-7H2,1-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3,3-DIMETHYL hexaneHMDB
3,3-Dimethyl-hexaneHMDB
Hexane, 3,3-dimethyl- (8ci)(9ci)HMDB
Sulfuric acid, monoethyl ester, potassium saltHMDB
Chemical FormulaC8H18
Average Molecular Weight114.2285
Monoisotopic Molecular Weight114.140850576
IUPAC Name3,3-dimethylhexane
Traditional Name3,3-dimethyl hexane
CAS Registry Number563-16-6
SMILES
CCCC(C)(C)CC
InChI Identifier
InChI=1S/C8H18/c1-5-7-8(3,4)6-2/h5-7H2,1-4H3
InChI KeyKUMXLFIBWFCMOJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-126.1 °CNot Available
Boiling Point111.90 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility8.58 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP4.529 (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 IDFDB003495
KNApSAcK IDNot Available
Chemspider ID10759
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link3,3-Dimethylhexane
METLIN IDNot Available
PubChem Compound11233
PDB IDNot Available
ChEBI ID132182
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1660251
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.. .