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Showing NP-Card for n-Dodecane (NP0044902)

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Record Information
Version2.0
Created at2022-03-10 18:46:05 UTC
Updated at2022-03-10 22:21:49 UTC
NP-MRD IDNP0044902
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-Dodecane
DescriptionN-Dodecane, also known as bihexyl or CH3-[CH2]10-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. N-dodecane is a hydrocarbon lipid molecule that is very hydrophobic molecule, practically insoluble in water, and relatively neutral. N-dodecane is found in higher concentrations in black walnuts and butter and lower amounts in lamb, cocoa, dill, wild strawberry, peas, tea and papaya ( http://Www.Thegoodscentscompany.Com/data/rw1242151.Html#tooccur). It was detected in garden tomatoes. Dodecane is also found in Cannabis plants (PMID: 6991645 ) And in cannabis smoke (https://Doi.Org/10.1007/978-1-59259-947-9_2). It is volatilized during the combustion of cannabis.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0044902 (n-Dodecane)


  Mrv1652303202019012D          

 12 11  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0044902 (n-Dodecane)

     RDKit          3D

 38 37  0  0  0  0  0  0  0  0999 V2000
    5.3820    0.0080    1.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3213    0.2019    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -0.3368   -0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8215    0.3396   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6334   -0.2803   -0.7074 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3166    0.3113   -0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7536   -0.3992   -0.9844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1524    0.0560   -0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -0.1322    0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8546    0.3491    1.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0598   -0.2018    0.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2042    0.0157   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5757   -0.6899    1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3594   -0.4384    1.8236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2710    1.0139    1.9643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4980    1.2547   -0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1583   -0.3864   -0.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0780   -0.0923   -1.6836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0021   -1.4183   -0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188    1.4245   -0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7966    0.2194    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6462   -1.3533   -0.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7040   -0.0517   -1.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2166    0.0479    0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    1.4044   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5592   -0.2645   -2.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -1.4866   -0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8139   -0.5636   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2419    1.1159   -0.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3428   -1.1679    1.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    0.4771    1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9547    0.1608    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478    1.4738    1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2720   -1.2653    0.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9397    0.3481    0.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0860   -0.9505   -1.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2932    0.2837   -1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406    0.8535   -1.3871 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 12 38  1  0
M  END
Download

3D SDF for NP0044902 (n-Dodecane)


  Mrv1652303202019012D          

 12 11  0  0  0  0            999 V2000
    3.5211    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2355    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0934    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5224    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2368    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9513    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3802    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044902

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3

> <INCHI_KEY>
SNRUBQQJIBEYMU-UHFFFAOYSA-N

> <FORMULA>
C12H26

> <MOLECULAR_WEIGHT>
170.3348

> <EXACT_MASS>
170.203450832

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
24.829912973386975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dodecane

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
5.798549882666666

> <ALOGPS_LOGS>
-5.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
57.014199999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dodecane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0044902 (n-Dodecane)

Download
PDB for NP0044902 (n-Dodecane)
HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       6.573   5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.906   6.105   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.574   6.105   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.907   5.335   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.241   6.105   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.575   5.335   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.908   6.105   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.242   5.335   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      18.576   6.105   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.909   5.335   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.243   6.105   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0044902 (n-Dodecane)
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SMILES for NP0044902 (n-Dodecane)
CCCCCCCCCCCC
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INCHI for NP0044902 (n-Dodecane)
InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
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View in JSmol
Synonyms
ValueSource
BihexylChEBI
CH3-[CH2]10-CH3ChEBI
DihexylChEBI
DodekanChEBI
Adakane 12HMDB
DodecaneHMDB
DuodecaneHMDB
N-DodecaneChEBI
Chemical FormulaC12H26
Average Mass170.3348 Da
Monoisotopic Mass170.20345 Da
IUPAC Namedodecane
Traditional Namedodecane
CAS Registry Number112-40-3
SMILES
CCCCCCCCCCCC
InChI Identifier
InChI=1S/C12H26/c1-3-5-7-9-11-12-10-8-6-4-2/h3-12H2,1-2H3
InChI KeySNRUBQQJIBEYMU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Aethus indicusLOTUS Database
Allium ampeloprasumLOTUS Database
Alternaria botrytisLOTUS Database
Arabidopsis thalianaLOTUS Database
Aristolochia giganteaLOTUS Database
Aspergillus candidusLOTUS Database
Aster scaberLOTUS Database
Azadirachta indicaPlant
Bellis perennisLOTUS Database
Brassica napusLOTUS Database
Cannabis sativaNULL
      Not Available
Carica papaya L.FooDB
Centaurea benedictaLOTUS Database
Cistus incanusLOTUS Database
Daucus carota ssp. sativusFooDB
Digitalis purpureaLOTUS Database
Erucaria microcarpaLOTUS Database
Glycine maxFooDB
Glycyrrhiza glabraLOTUS Database
Gossypium hirsutumLOTUS Database
Gymnodinium nagasakienseLOTUS Database
Hamamelis virginianaLOTUS Database
Houttuynia cordataPlant
Houttuynia emeiensisPlant
Juglans nigraLOTUS Database
Juglans nigra L.FooDB
Lantana camaraLOTUS Database
Leonurus japonicusLOTUS Database
Litoria verreauxiiLOTUS Database
Lotus corniculatusLOTUS Database
Lotus uliginosusLOTUS Database
Malus pumilaLOTUS Database
Meiogyne virgataLOTUS Database
Mosla chinensisLOTUS Database
Oecophylla smaragdinaLOTUS Database
Pelargonium endlicherianumLOTUS Database
Platynereis dumeriliiLOTUS Database
Prunus aviumFooDB
    • Bernalte, M. J., Hernandez, M. T., Vidal-Aragon, M. C. & Sabio, E. (1999) Physical, chemical, fla...
Sauromatum venosumLOTUS Database
Scutellaria baicalensisLOTUS Database
Senecio nemorensisLOTUS Database
Simicratea welwitschiiLOTUS Database
Solanum lycopersicum var. lycopersicumFooDB
Solanum stuckertiiLOTUS Database
Stellera chamaejasmeLOTUS Database
Trigonella foenum-graecumLOTUS Database
Typhonium flagelliformeLOTUS Database
Vanilla x tahitensisLOTUS Database
Vigna radiataFooDB
Vitis viniferaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds  
Super ClassHydrocarbons  
ClassSaturated hydrocarbons  
Sub ClassAlkanes  
Direct ParentAlkanes  
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
    • 

  • Alkane
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP6.42ALOGPS
logP5.8ChemAxon
logS-6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity57.01 m³·mol⁻¹ChemAxon
Polarizability24.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031444  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004726  
KNApSAcK IDC00001248  
Chemspider ID7890  
KEGG Compound IDC08374  
BioCyc IDCPD-9290  
BiGG IDNot Available
Wikipedia LinkDodecane  
METLIN IDNot Available
PubChem Compound8182  
PDB IDD12  
ChEBI ID28817  
Good Scents IDNot Available
References
General References
  1. Suneesh AS, Ashok Kumar GV, Gururaj K, Venkatesan KA, Valsa Kumar MC, Vasudeva Rao PR: Conformational and coalescence behavior of trialkylphosphates in vacuum, water and dodecane. J Mol Model. 2014 Feb;20(2):2068. doi: 10.1007/s00894-014-2068-0. Epub 2014 Feb 4. [PubMed:24493301  ]