Np mrd loader

Showing NP-Card for hexamethylbenzene (NP0173513)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-03 10:39:25 UTC
Updated at2022-09-03 10:39:25 UTC
NP-MRD IDNP0173513
Secondary Accession NumbersNone
Natural Product Identification
Common Namehexamethylbenzene
DescriptionHexamethylbenzene, also known as mellitene, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Hexamethylbenzene is possibly neutral. hexamethylbenzene is found in Chrysanthemum indicum. hexamethylbenzene was first documented in 2012 (PMID: 23199339). A methylbenzene that is benzene in which all six hydrogens have been replaced by methyl groups.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0173513 (hexamethylbenzene)


  Mrv1652311211621302D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
   -0.7145   -0.4125    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0173513 (hexamethylbenzene)

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.9748   -2.0657   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -1.0027   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3199    0.3198    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    0.6182    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766    1.3259    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8576    2.7221    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9540    0.9845    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    2.0525    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3420   -0.3353   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -0.6246   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051   -1.3132   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330   -2.7352   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1618   -2.3133   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001   -1.6454    0.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6577   -2.9560    0.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2486    0.3580    0.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2400    0.0448   -0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497    1.6926   -0.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2730    2.9906   -0.8817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0908    3.4563    0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6697    2.8176    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2070    2.2342    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    1.6856   -0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7086    2.9504   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421    0.0289    0.8068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2007   -0.2413   -0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0433   -1.6672    0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -2.8379   -0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -3.1765    0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0339   -3.3675   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  3  2  0
  3  4  1  0
  3  2  1  0
  2  1  1  0
  2 11  2  0
 11 12  1  0
 11  9  1  0
  9 10  1  0
  9  7  2  0
  7  8  1  0
  7  5  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  4 16  1  0
  4 17  1  0
  4 18  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
 10 25  1  0
 10 26  1  0
 10 27  1  0
  8 22  1  0
  8 23  1  0
  8 24  1  0
M  END
Download

3D SDF for NP0173513 (hexamethylbenzene)


  Mrv1652311211621302D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
   -0.7145   -0.4125    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0173513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=C(C)C(C)=C(C)C(C)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3

> <INCHI_KEY>
YUWFEBAXEOLKSG-UHFFFAOYSA-N

> <FORMULA>
C12H18

> <MOLECULAR_WEIGHT>
162.276

> <EXACT_MASS>
162.14085058

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
21.02826652431979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
hexamethylbenzene

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.053774152

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
56.3052

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexamethylbenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0173513 (hexamethylbenzene)

Download
PDB for NP0173513 (hexamethylbenzene)
HEADER    PROTEIN                                 21-NOV-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-NOV-16         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9    2   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

Download
3D PDB for NP0173513 (hexamethylbenzene)
Download
SMILES for NP0173513 (hexamethylbenzene)
CC1=C(C)C(C)=C(C)C(C)=C1C
Download
INCHI for NP0173513 (hexamethylbenzene)
InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3
Download
View in JSmol
Synonyms
ValueSource
1,2,3,4,5,6-HexamethylbenzeneChEBI
HexamethylbenzolChEBI
MelliteneChEBI
Chemical FormulaC12H18
Average Mass162.2760 Da
Monoisotopic Mass162.14085 Da
IUPAC Namehexamethylbenzene
Traditional Namehexamethylbenzene
CAS Registry NumberNot Available
SMILES
CC1=C(C)C(C)=C(C)C(C)=C1C
InChI Identifier
InChI=1S/C12H18/c1-7-8(2)10(4)12(6)11(5)9(7)3/h1-6H3
InChI KeyYUWFEBAXEOLKSG-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Chrysanthemum indicumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • Aromatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Hydrocarbon
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.71ALOGPS
logP5.05ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.31 m³·mol⁻¹ChemAxon
Polarizability21.03 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkHexamethylbenzene  
METLIN IDNot Available
PubChem Compound6908  
PDB IDNot Available
ChEBI ID39001  
Good Scents IDNot Available
References
General References
  1. Loison JC, Rayez MT, Rayez JC, Gratien A, Morajkar P, Fittschen C, Villenave E: Gas-phase reaction of hydroxyl radical with hexamethylbenzene. J Phys Chem A. 2012 Dec 20;116(50):12189-97. doi: 10.1021/jp307568c. Epub 2012  Dec 11. [PubMed:23199339  ] 
  2. LOTUS database [Link]