3,4-Dimethoxytoluene - CAS 494-99-5

Catalog:	BB026717
Product Name:	3,4-Dimethoxytoluene
CAS:	494-99-5
Synonyms:	1,2-dimethoxy-4-methylbenzene

Technical Data

Patents

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Computed Properties

IUPAC Name:	1,2-dimethoxy-4-methylbenzene
Description:	3,4-Dimethoxytoluene (CAS# 494-99-5) is a volatile flavor compound found is many substances such as boiled buckwheat flour, wild rice grain and tar of hickory wood smoke.
Molecular Weight:	152.19
Molecular Formula:	C9H12O2
Canonical SMILES:	CC1=CC(=C(C=C1)OC)OC
InChI:	InChI=1S/C9H12O2/c1-7-4-5-8(10-2)9(6-7)11-3/h4-6H,1-3H3
InChI Key:	GYPMBQZAVBFUIZ-UHFFFAOYSA-N
Boiling Point:	133-135 °C (50 mmHg)
Melting Point:	22-23 °C
Purity:	95 %
Density:	1.0509 g/cm³
Appearance:	Colorless liquid
LogP:	2.01220

Publication Number	Title	Priority Date
WO-2021116999-A1	Compounds and compositions for the treatment of tumors	20191211
WO-2021105101-A1	[(1,5-diphenyl-1h-1,2,4-triazol-3-yl)oxy]acetic acid derivatives and salts thereof, crop protection compositions comprising them, methods for producing them and use thereof as safeners	20191126
WO-2021087181-A1	Substituted pyrazole compounds as toll receptor inhibitors	20191101
WO-2021067326-A1	Substituted bicyclic heteroaryl compounds	20191001
WO-2021061929-A1	Bicyclic carboxylates as modulators of transporters and uses thereof	20190925

PMID	Publication Date	Title	Journal
21993210	20120101	Profile and quantification of glucosinolates in Pentadiplandra brazzeana Baillon	Phytochemistry
21215392	20110215	Comparing the use of 2-methylenenapthyl, 4-methoxybenzyl, 3,4-dimethoxybenzyl and 2,4,6-trimethoxybenzyl as N-H protecting groups for p-tolyl 2-acetamido-3,4,6-tri-O-acetyl-2-deoxy-1-thio-β-D-glucosides	Carbohydrate research
20090969	20100207	The thio-adduct facilitated, enzymatic kinetic resolution of 4-hydroxycyclopentenone and 4-hydroxycyclohexenone	Organic & biomolecular chemistry
21202576	20080510	2-(3-Chloro-4-hydroxy-phen-yl)-N-(3,4-dimethoxy-pheneth-yl)acetamide	Acta crystallographica. Section E, Structure reports online
18019843	20070101	Pi-Pi complexation of bupivacaine and analogues with aromatic receptors: implications for overdose remediation	International journal of nanomedicine

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Complexity:	114
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	152.083729621
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	152.083729621
Rotatable Bond Count:	2
Topological Polar Surface Area:	18.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9