NP-MRD: Showing NP-Card for 1,3-di-tert-butylbenzene (NP0324087)

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Record Information

Version

2.0

Created at

2022-09-12 03:56:15 UTC

Updated at

2022-09-12 03:56:15 UTC

NP-MRD ID

NP0324087

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,3-di-tert-butylbenzene

Description

1,3-Di-tert-butylbenzene belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. 1,3-Di-tert-butylbenzene is possibly neutral. 1,3-di-tert-butylbenzene is found in Tuber borchii. 1,3-di-tert-butylbenzene was first documented in 2003 (PMID: 12816484). 1,3-Di-tert-butylbenzene, with regard to humans, has been linked to the inborn metabolic disorder celiac disease (PMID: 21405997) (PMID: 22609166).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -3.2983    0.2424   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    0.0329   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    0.8476    1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -1.4163    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933    0.4925   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    1.6972   -0.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293    2.2069   -1.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4411    1.4879   -0.8356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    0.2921   -0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.4700    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5610   -0.6266   -0.7455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0036    0.1920    1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0320   -1.8904    0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269   -0.1959    0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961   -0.4143   -1.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525   -0.0375   -2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6546    1.2706   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    1.8913    1.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9164    0.3975    2.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2218    0.7568    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4664   -1.4730    1.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -1.7670    0.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151   -2.0560   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    2.2723   -1.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4212    3.1636   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    1.8754   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    0.1861   -0.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192   -1.5819   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258   -0.7317   -1.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296    0.5358    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -0.4971    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    1.0955    1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375   -2.5524    0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676   -2.2424   -0.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5788   -1.8423    1.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1390   -1.1414    0.6057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5 14  2  0
 14  9  1  0
  9  8  2  0
  8  7  1  0
  7  6  2  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  6  5  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  4 21  1  0
  4 22  1  0
  4 23  1  0
 14 36  1  0
  8 26  1  0
  7 25  1  0
  6 24  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END

HEADER    PROTEIN                                 09-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-OCT-14         0                                  
HETATM    1  C   UNK     0       1.334   5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.206   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.874   3.850   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      -2.104   0.564   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.564  -2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   1.540   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
CONECT    1   13                                                            
CONECT    2   13                                                            
CONECT    3   13                                                            
CONECT    4   14                                                            
CONECT    5   14                                                            
CONECT    6   14                                                            
CONECT    7    8    9                                                       
CONECT    8    7   11                                                       
CONECT    9    7   12                                                       
CONECT   10   11   12                                                       
CONECT   11    8   10   13                                                  
CONECT   12    9   10   14                                                  
CONECT   13    1    2    3   11                                             
CONECT   14    4    5    6   12                                             
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₄H₂₂

Average Mass

190.3245 Da

Monoisotopic Mass

190.17215 Da

IUPAC Name

1,3-di-tert-butylbenzene

Traditional Name

1,3-di-tert-butylbenzene

CAS Registry Number

Not Available

SMILES

CC(C)(C)C1=CC(=CC=C1)C(C)(C)C

InChI Identifier

InChI=1S/C14H22/c1-13(2,3)11-8-7-9-12(10-11)14(4,5)6/h7-10H,1-6H3

InChI Key

ILNDSSCEZZFNGE-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

Species Name	Source	Reference
Tuber borchii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropanes

Direct Parent

Phenylpropanes

Alternative Parents

Substituents

Phenylpropane
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	5.58	ALOGPS
logP	5.06	ChemAxon
logS	-5.4	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	63.39 m³·mol⁻¹	ChemAxon
Polarizability	24.47 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0061923

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

136810

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gerig JT: Solute-solvent interactions probed by intermolecular NOEs. J Org Chem. 2003 Jun 27;68(13):5244-8. doi: 10.1021/jo026599y. [PubMed:12816484 ]
Sang MK, Kim JD, Kim BS, Kim KD: Root treatment with rhizobacteria antagonistic to Phytophthora blight affects anthracnose occurrence, ripening, and yield of pepper fruit in the plastic house and field. Phytopathology. 2011 Jun;101(6):666-78. doi: 10.1094/PHYTO-08-10-0224. [PubMed:21405997 ]
de Oliveira CP, Rodriguez-Lafuente A, Soares Nde F, Nerin C: Multiple headspace-solid-phase microextraction as a powerful tool for the quantitative determination of volatile radiolysis products in a multilayer food packaging material sterilized with gamma-radiation. J Chromatogr A. 2012 Jun 29;1244:61-8. doi: 10.1016/j.chroma.2012.05.013. Epub 2012 May 9. [PubMed:22609166 ]
LOTUS database [Link]

Showing NP-Card for 1,3-di-tert-butylbenzene (NP0324087)

MOL for NP0324087 (1,3-di-tert-butylbenzene)

3D MOL for NP0324087 (1,3-di-tert-butylbenzene)

3D SDF for NP0324087 (1,3-di-tert-butylbenzene)

3D-SDF for NP0324087 (1,3-di-tert-butylbenzene)

PDB for NP0324087 (1,3-di-tert-butylbenzene)

3D PDB for NP0324087 (1,3-di-tert-butylbenzene)

SMILES for NP0324087 (1,3-di-tert-butylbenzene)

INCHI for NP0324087 (1,3-di-tert-butylbenzene)

Structure for NP0324087 (1,3-di-tert-butylbenzene)

3D Structure for NP0324087 (1,3-di-tert-butylbenzene)