NP-MRD: Showing NP-Card for 1,2-diethyl-3,4-dimethylbenzene (NP0186806)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-04 02:46:42 UTC

Updated at

2022-09-04 02:46:42 UTC

NP-MRD ID

NP0186806

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2-diethyl-3,4-dimethylbenzene

Description

1,2-Diethyl-3,4-dimethylbenzene belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions. 1,2-Diethyl-3,4-dimethylbenzene is possibly neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 30 30  0  0  0  0  0  0  0  0999 V2000
    3.1936   -0.2499    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3307   -0.5042   -0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9308   -0.6788   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -1.9773   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8906   -2.2920   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993   -1.2821    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2593   -1.5112    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3401    0.0366    0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2798    1.1745    0.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    0.3336    0.0551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    1.6906    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490    2.2792   -1.2112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0765   -1.0559    1.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597   -0.4668    0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2605    0.7510    1.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    0.3363   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -1.3763   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204   -2.8287   -0.2989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729   -3.3093   -0.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4112   -2.6266    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6309   -1.1541    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8240   -1.1148   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068    0.7329    0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2579    1.8176   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998    1.7337    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3393    2.3474    0.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    1.9124    0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7324    1.5011   -1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2979    3.1471   -1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9911    2.6338   -1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
 10  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  4 18  1  0
  5 19  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 11 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 12 30  1  0
M  END

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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   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
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₂H₁₈

Average Mass

162.2760 Da

Monoisotopic Mass

162.14085 Da

IUPAC Name

1,2-diethyl-3,4-dimethylbenzene

Traditional Name

1,2-diethyl-3,4-dimethylbenzene

CAS Registry Number

Not Available

SMILES

CCC1=CC=C(C)C(C)=C1CC

InChI Identifier

InChI=1S/C12H18/c1-5-11-8-7-9(3)10(4)12(11)6-2/h7-8H,5-6H2,1-4H3

InChI Key

FAWZMJHFENIDPI-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-xylenes. These are aromatic compounds that contain a o-xylene moiety, which is a monocyclic benzene carrying exactly two methyl groups at the 1- and 2-positions.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Xylenes

Direct Parent

o-Xylenes

Alternative Parents

Substituents

O-xylene
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	5.37	ALOGPS
logP	4.92	ChemAxon
logS	-4.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.42 m³·mol⁻¹	ChemAxon
Polarizability	20.87 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,2-diethyl-3,4-dimethylbenzene (NP0186806)

MOL for NP0186806 (1,2-diethyl-3,4-dimethylbenzene)

3D MOL for NP0186806 (1,2-diethyl-3,4-dimethylbenzene)

3D SDF for NP0186806 (1,2-diethyl-3,4-dimethylbenzene)

3D-SDF for NP0186806 (1,2-diethyl-3,4-dimethylbenzene)

PDB for NP0186806 (1,2-diethyl-3,4-dimethylbenzene)

3D PDB for NP0186806 (1,2-diethyl-3,4-dimethylbenzene)

SMILES for NP0186806 (1,2-diethyl-3,4-dimethylbenzene)

INCHI for NP0186806 (1,2-diethyl-3,4-dimethylbenzene)

Structure for NP0186806 (1,2-diethyl-3,4-dimethylbenzene)

3D Structure for NP0186806 (1,2-diethyl-3,4-dimethylbenzene)