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Showing NP-Card for n-Nonane (NP0044901)

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Record Information
Version2.0
Created at2022-03-10 18:46:04 UTC
Updated at2022-03-10 22:21:50 UTC
NP-MRD IDNP0044901
Secondary Accession NumbersNone
Natural Product Identification
Common Namen-Nonane
DescriptionNonane, also known as n-Nonane or CH3-[CH2]7-CH3, is a straight-chain alkane with 9 carbon atoms. It belongs to the class of organic compounds known as alkanes. They are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Nonane is a hydrocarbon lipid molecule that is very hydrophobic, practically insoluble in water and relatively neutral. It has a gasoline odor ( http://Www.Thegoodscentscompany.Com/data/rw1269671.Html#toorgano). Nonane can be found in higher concentrations in limes and common oregano. Nonane has also been detected in celeriac, sweet bay, sweet cherries, gingers, and garden tomato (http://Www.Thegoodscentscompany.Com/data/rw1269671.Html#tooccur). Nonane is a volatile oil component and a component of the cuticle of plants. It is also found in Cannabis plants (PMID: 6991645 ).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0044901 (n-Nonane)


  Mrv1652303202018592D          

  9  8  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    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
M  END
Download

3D MOL for NP0044901 (n-Nonane)

     RDKit          3D

 29 28  0  0  0  0  0  0  0  0999 V2000
    2.8589    0.7731    1.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859   -0.0754   -0.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8177   -0.7456   -0.6245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    0.2700   -0.9973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -0.4257   -1.4849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221   -1.3161   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6494   -0.7376    0.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7645    0.2321    0.6562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5575    1.4772   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307    1.8561    0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8451    0.7565    1.4673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5414    0.4414    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395    0.5186   -0.9660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081   -0.9009    0.0787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105   -1.3745    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596   -1.3967   -1.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252    0.8233   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301    0.9028   -1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1313   -1.1068   -2.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1574    0.2775   -1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9415   -1.9182   -1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3963   -2.1302   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0483   -1.6163    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8005   -0.3787    1.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0281    0.5642    1.7122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897   -0.3166    0.3431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0884    1.3403   -1.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    2.3594    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5396    1.8466   -0.2268 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
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
  9 29  1  0
M  END
Download

3D SDF for NP0044901 (n-Nonane)


  Mrv1652303202018592D          

  9  8  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    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
M  END
> <DATABASE_ID>
NP0044901

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3

> <INCHI_KEY>
BKIMMITUMNQMOS-UHFFFAOYSA-N

> <FORMULA>
C9H20

> <MOLECULAR_WEIGHT>
128.2551

> <EXACT_MASS>
128.15650064

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.503349623160965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonane

> <ALOGPS_LOGP>
5.24

> <JCHEM_LOGP>
4.4648438876666665

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
43.2112

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for NP0044901 (n-Nonane)

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PDB for NP0044901 (n-Nonane)
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       5.596   4.771   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.264   4.771   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.597   4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.931   4.771   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265   4.001   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.598   4.771   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.932   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.266   4.771   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                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

Download
3D PDB for NP0044901 (n-Nonane)
Download
SMILES for NP0044901 (n-Nonane)
CCCCCCCCC
Download
INCHI for NP0044901 (n-Nonane)
InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3
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View in JSmol
Synonyms
ValueSource
CH3-[CH2]7-CH3ChEBI
N-NonaneChEBI
NonanChEBI
NonaneMeSH
Chemical FormulaC9H20
Average Mass128.2551 Da
Monoisotopic Mass128.15650 Da
IUPAC Namenonane
Traditional Namenonane
CAS Registry Number111-84-2
SMILES
CCCCCCCCC
InChI Identifier
InChI=1S/C9H20/c1-3-5-7-9-8-6-4-2/h3-9H2,1-2H3
InChI KeyBKIMMITUMNQMOS-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
Angelica pubescens f.biserrataPlant
Apium graveolens var. dulceFooDB
    • Glesni MacLeod and Jennifer M. Ames. Volatile components of celery and celeriac. Phytochemistry. ...
Apium graveolens var. rapaceumFooDB
    • Glesni MacLeod and Jennifer M. Ames. Volatile components of celery and celeriac. Phytochemistry. ...
Brassica oleracea var. botrytisFooDB
Burkholderia tropica-
Cannabis sativaNULL
      Not Available
Citrus aurantiifoliaFooDB
Ganoderma lucidumFungi
Homo sapiens (Exhaled breath)Animalia
Laurus nobilis L.FooDB
Mandragora autumnalisPlant
Nigella sativa LPlant
Origanum vulgareFooDB
Petasites hybridusPlant
Phagnalon sordidumPlant
Piper nigrum L.FooDB
Polygonum minusPlant
Prunus aviumFooDB
    • Bernalte, M. J., Hernandez, M. T., Vidal-Aragon, M. C. & Sabio, E. (1999) Physical, chemical, fla...
Solanum lycopersicum Mill.Plant
Solanum lycopersicum var. lycopersicumFooDB
Zea mays L.FooDB
    • Carlos Macku, and Takayuki Shibamoto. Headspace volatile compounds formed from heated corn oil an...
Zingiber officinaleFooDB
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
logP5.24ALOGPS
logP4.46ChemAxon
logS-5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity43.21 m³·mol⁻¹ChemAxon
Polarizability18.5 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0029595  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000757  
KNApSAcK IDC00034882  
Chemspider ID7849  
KEGG Compound IDC02445  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNonane  
METLIN IDNot Available
PubChem Compound8141  
PDB IDDD9  
ChEBI ID32892  
Good Scents IDNot Available
References
General References
  1. Braun S, Imre AR, Kraska T: Stability limits of n-nonane calculated from molecular dynamics interface simulations. J Chem Phys. 2013 Jun 28;138(24):244710. doi: 10.1063/1.4811197. [PubMed:23822267  ]