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3,5-Dimethoxytoluene

CAT: 0572-TRC-D476368-25GSize: 25 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D476368-25GSize:25 g
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CAS Number
4179-19-5
Synonyms
1,3-Dimethoxy-5-methylbenzene; 1-Methyl-3,5-dimethoxybenzene; 5-Methyl-1,3-dimethoxybenzene ; 5-Methylresorcinol Dimethyl Ether; NSC 72352; Orcinol Dimethyl Ether
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
COc1cc(C)cc(OC)c1
Molecular Formula
C9H12O2
Molecular Weight
152.19
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

3,5-Dimethoxytoluene

3,5-dimethoxytoluene is a member of the class of toluenes that is toluene in which the hydrogens at positions 3 and 5 have been replaced by methoxy groups. It is the major scent compound of many rose varieties. It has a role as a fragrance and a plant metabolite. It is a member of toluenes and a member of methoxybenzenes.

CAS Number4179-19-5
PubChem CID77844
IUPAC Name1,3-dimethoxy-5-methylbenzene
Molecular FormulaC9H12O2
Molecular Weight152.19
XLogP2.2
Topological Polar Surface Area18.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity102
SMILES
CC1=CC(=CC(=C1)OC)OC
InChI
InChI=1S/C9H12O2/c1-7-4-8(10-2)6-9(5-7)11-3/h4-6H,1-3H3
InChIKey
RIZBLVRXRWHLFA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3,5-Dimethoxytoluene
CAS: 4179-19-5
CID: 77844
Formula: C9H12O2
MW: 152.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight152.19
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass152.083729621
Monoisotopic Mass152.083729621
Topological Polar Surface Area18.5 Ų
Heavy Atom Count11
Formal Charge0
Complexity102
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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