| Common Name |
2-Chloro-1,3-dimethoxy-5-methylbenzene
| Description |
2-Chloro-1,3-dimethoxy-5-methylbenzene is found in mushrooms. 2-Chloro-1,3-dimethoxy-5-methylbenzene is isolated from mycelia of Hericium erinaceum (lions mane) 2-Chloro-1,3-dimethoxy-5-methylbenzene belongs to the family of Anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof.
| Structure |
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Structure for HMDB29674 (2-Chloro-1,3-dimethoxy-5-methylbenzene)
| Synonyms |
| Value |
Source |
4-chloro-3,5-DimethoxytolueneHMDB
| Chemical Formlia |
C9H11ClO2
| Average Molecliar Weight |
186.635
| Monoisotopic Molecliar Weight |
186.044757303
| IUPAC Name |
2-chloro-1,3-dimethoxy-5-methylbenzene
| Traditional Name |
2-chloro-1,3-dimethoxy-5-methylbenzene
| CAS Registry Number |
27971-69-3
| 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
| Chemical Taxonomy |
| Description |
This compound belongs to the class of chemical entities known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
| Kingdom |
Chemical entities
| Super Class |
Organic compounds
| Class |
Benzenoids
| Sub Class |
Benzene and substituted derivatives
| Direct Parent |
Dimethoxybenzenes
| Alternative Parents |
Phenoxy compounds
Anisoles
Toluenes
Chlorobenzenes
Alkyl aryl ethers
Aryl chlorides
Organochlorides
Hydrocarbon derivatives
| 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
| Molecliar Framework |
Aromatic homomonocyclic compounds
| External Descriptors |
Not Available
| Ontology |
| Status |
Expected but not Quantified
| Origin |
Endogenous
Food
| Biofunction |
Not Available
| Application |
Nutrient
| Cellliar locations |
Membrane
| Physical Properties |
| State |
Not Available
| Experimental Properties |
| Property |
Value |
Reference |
Melting Point74 – 75 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
| Predicted Properties |
| Property |
Value |
Source |
Water Solubility0.44 mg/mLALOGPS
logP3.06ALOGPS
logP2.78ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.83 m3·mol-1ChemAxon
Polarizability18.87 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rlie of FiveYesChemAxon
Ghose FilterYesChemAxon
Vebers RlieYesChemAxon
MDDR-like RlieYesChemAxon
| Spectra |
| Spectra |
| Spectrum Type |
Description |
Splash Key |
|
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, PositiveNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 10V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 20V, NegativeNot Available
| Predicted LC-MS/MS |
Predicted LC-MS/MS Spectrum – 40V, NegativeNot Available
| Biological Properties |
| Cellliar Locations |
Membrane
| Biofluid Locations |
Not Available
| Tissue Location |
Not Available
| Pathways |
Not Available
| Normal Concentrations |
| Not Available |
| Abnormal Concentrations |
|
Not Available
| Associated Disorders and Diseases |
| Disease References |
None
| Associated OMIM IDs |
None
| External Links |
| DrugBank ID |
Not Available
| DrugBank Metabolite ID |
Not Available
| Phenol Explorer Compound ID |
Not Available
| Phenol Explorer Metabolite 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
| NuGOwiki Link |
HMDB29674
| Metagene Link |
HMDB29674
| METLIN ID |
Not Available
| PubChem Compound |
13939349
| PDB ID |
Not Available
| ChEBI ID |
Not Available
Product: UNC1079
References |
| Synthesis Reference |
Not Available |
| Material Safety Data Sheet (MSDS) |
Not Available |
| General References |
- (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
|
PMID: 24259572