NP-MRD: Showing NP-Card for 2-Chloro-1,3-dimethoxy-5-methylbenzene (NP0084700)

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Record Information

Version

2.0

Created at

2022-04-29 05:22:19 UTC

Updated at

2022-04-29 05:22:19 UTC

NP-MRD ID

NP0084700

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-Chloro-1,3-dimethoxy-5-methylbenzene

Description

2-Chloro-1,3-dimethoxy-5-methylbenzene, also known as 4-chloro-3,5-dimethoxytoluene, belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. 2-Chloro-1,3-dimethoxy-5-methylbenzene is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 2-Chloro-1,3-dimethoxy-5-methylbenzene has been detected, but not quantified in, mushrooms. 2-Chloro-1,3-dimethoxy-5-methylbenzene is found in Hericium erinaceum . This could make 2-chloro-1,3-dimethoxy-5-methylbenzene a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.928  -0.387   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.693   0.384   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.693  -0.387   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       2.082   0.384   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0      -3.317  -2.699   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.928  -1.927   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.693  -2.699   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.693  -1.927   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.082  -2.699   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       3.317  -1.927   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.693   1.927   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.928   2.699   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    1    5    7                                                  
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    2   12                                                       
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol

Synonyms

Value	Source
4-Chloro-3,5-dimethoxytoluene	HMDB

Chemical Formula

C₉H₁₁ClO₂

Average Mass

186.6350 Da

Monoisotopic Mass

186.04476 Da

IUPAC Name

2-chloro-1,3-dimethoxy-5-methylbenzene

Traditional Name

2-chloro-1,3-dimethoxy-5-methylbenzene

CAS Registry Number

Not Available

SMILES

COC1=CC(C)=CC(OC)=C1Cl

InChI Identifier

InChI=1S/C9H11ClO2/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5H,1-3H3

InChI Key

IOXKXMFPMHDABX-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
Hericium erinaceus	Fungi	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

M-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Phenol ether
Alkyl aryl ether
Toluene
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organochloride
Organohalogen compound
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	3.06	ALOGPS
logP	2.78	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	48.83 m³·mol⁻¹	ChemAxon
Polarizability	18.87 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

HMDB0029674

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB000859

KNApSAcK ID

Not Available

Chemspider ID

15415959

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13939349

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-Chloro-1,3-dimethoxy-5-methylbenzene (NP0084700)

MOL for NP0084700 (2-Chloro-1,3-dimethoxy-5-methylbenzene)

3D MOL for NP0084700 (2-Chloro-1,3-dimethoxy-5-methylbenzene)

3D SDF for NP0084700 (2-Chloro-1,3-dimethoxy-5-methylbenzene)

3D-SDF for NP0084700 (2-Chloro-1,3-dimethoxy-5-methylbenzene)

PDB for NP0084700 (2-Chloro-1,3-dimethoxy-5-methylbenzene)

3D PDB for NP0084700 (2-Chloro-1,3-dimethoxy-5-methylbenzene)

SMILES for NP0084700 (2-Chloro-1,3-dimethoxy-5-methylbenzene)

INCHI for NP0084700 (2-Chloro-1,3-dimethoxy-5-methylbenzene)

Structure for NP0084700 (2-Chloro-1,3-dimethoxy-5-methylbenzene)

3D Structure for NP0084700 (2-Chloro-1,3-dimethoxy-5-methylbenzene)