NP-MRD: Showing NP-Card for (1-Propylnonyl)benzene (NP0085643)

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Record Information

Version

2.0

Created at

2022-04-29 06:08:52 UTC

Updated at

2022-04-29 06:08:52 UTC

NP-MRD ID

NP0085643

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1-Propylnonyl)benzene

Description

4-Phenyldodecane 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. This sulfonation can be highly specific to place the sulfonic acid group across the ring, in the 4-position. 4-Phenyldodecane is possibly neutral. This compound and some related alkylbenzene are produced industrially by alkylation of benzene with the corresponding alkenes in the presence of hydrogen fluoride or related acid catalysts. Dodecylbenzene is an organic compound with the formula C12H25C6H5. Dodecylbenzene is a precursor to sodium dodecylbenzenesulfonate, a surfactant that is a key ingredient of household laundry detergents, such as detergent powder. Dodecylbenzene is a colorless liquid with a weak oily odor. Floats on water. This colourless waxy solid consists of a dodecyl group (C12H25) attached to a phenyl group (C6H5). (1-Propylnonyl)benzene is found in Acca sellowiana. The resulting linear alkylbenzene compounds are sulfonated to give the corresponding sulfonic acids.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 48 48  0  0  0  0  0  0  0  0999 V2000
    5.2253   -0.6620   -1.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3191   -1.1163   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1310   -0.7499    0.3862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    0.7451    0.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248    1.1284    1.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329    0.5084    0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3364    0.9557    1.6071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    0.4859    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7657    0.7897    0.1610 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2515    0.3238   -1.1638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0433   -1.1293   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2191   -2.0218   -1.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2331    0.6079    0.1864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8911   -0.3706    0.8516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2596   -0.4532    0.7957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0379    0.4298    0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3682    1.4263   -0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9900    1.5031   -0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036   -1.2175   -2.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0259    0.4105   -1.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2358   -0.8395   -2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2756   -0.7437   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960   -2.2236   -0.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3293   -1.0957    1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575   -1.2921    0.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    1.0851   -0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7879    1.2747    0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302    2.2177    1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8305    0.6896    2.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4835   -0.5788    0.6987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3428    0.9645   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    0.6450    2.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3580    2.1006    1.7239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -0.6681    1.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5966    0.6927    2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543    1.9498    0.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1055    0.5879   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985    0.8911   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6369   -1.2474   -2.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1842   -1.5301   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1087   -1.5503   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   -2.4961   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0314   -2.9105   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551   -1.0802    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8103   -1.2408    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1308    0.3462    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9636    2.1342   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280    2.3242   -1.1037 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
  9 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  4 26  1  0
  4 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  6
 10 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 12 43  1  0
 14 44  1  0
 15 45  1  0
 16 46  1  0
 17 47  1  0
 18 48  1  0
M  END


  Mrv1533004241503152D          

 18 18  0  0  0  0            999 V2000
    1.5077   -4.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -5.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -6.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -5.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -6.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -6.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -5.5736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486   -6.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2588   -6.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7989   -7.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5288   -8.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7187   -8.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -7.7564    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
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0085643

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC(CCC)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H30/c1-3-5-6-7-8-10-14-17(13-4-2)18-15-11-9-12-16-18/h9,11-12,15-17H,3-8,10,13-14H2,1-2H3

> <INCHI_KEY>
RHDHXBLZBVAPTL-UHFFFAOYSA-N

> <FORMULA>
C18H30

> <MOLECULAR_WEIGHT>
246.438

> <EXACT_MASS>
246.234750966

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
33.054555010241394

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(dodecan-4-yl)benzene

> <ALOGPS_LOGP>
8.15

> <JCHEM_LOGP>
7.219372951666667

> <ALOGPS_LOGS>
-7.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
81.65780000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-propylnonyl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       2.814  -8.367   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.822  -9.531   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.343 -10.404   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.855 -10.113   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.863 -11.277   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.376 -10.986   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.384 -12.150   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.896 -11.859   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.400 -10.404   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.392  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.896  -7.785   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.904 -13.023   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.416 -12.732   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.425 -13.897   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.920 -15.352   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.408 -15.643   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      13.400 -14.479   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   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    9   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₃₀

Average Mass

246.4380 Da

Monoisotopic Mass

246.23475 Da

IUPAC Name

(dodecan-4-yl)benzene

Traditional Name

(1-propylnonyl)benzene

CAS Registry Number

Not Available

SMILES

CCCCCCCCC(CCC)C1=CC=CC=C1

InChI Identifier

InChI=1S/C18H30/c1-3-5-6-7-8-10-14-17(13-4-2)18-15-11-9-12-16-18/h9,11-12,15-17H,3-8,10,13-14H2,1-2H3

InChI Key

RHDHXBLZBVAPTL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Feijoa sellowiana	Plant	KNApSAcK

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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	8.15	ALOGPS
logP	7.22	ChemAxon
logS	-7.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	81.66 m³·mol⁻¹	ChemAxon
Polarizability	33.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dodecylbenzene

METLIN ID

Not Available

PubChem Compound

17631

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (1-Propylnonyl)benzene (NP0085643)

MOL for NP0085643 ((1-Propylnonyl)benzene)

3D MOL for NP0085643 ((1-Propylnonyl)benzene)

3D SDF for NP0085643 ((1-Propylnonyl)benzene)

3D-SDF for NP0085643 ((1-Propylnonyl)benzene)

PDB for NP0085643 ((1-Propylnonyl)benzene)

3D PDB for NP0085643 ((1-Propylnonyl)benzene)

SMILES for NP0085643 ((1-Propylnonyl)benzene)

INCHI for NP0085643 ((1-Propylnonyl)benzene)

Structure for NP0085643 ((1-Propylnonyl)benzene)

3D Structure for NP0085643 ((1-Propylnonyl)benzene)