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1,3,5-Trimethoxybenzene

CAT: 0127-BUP19098Size: 1 mLDry Ice: NoHazardous: No
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CAT#:0127-BUP19098Size:1 mL
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CAS Number
621-23-8
Synonyms
Phloroglucinol trimethyl ether, Sym-trimethoxybenzene
Purity
=98%
Smiles
COc1cc(OC)cc(OC)c1

Chemical Information

1,3,5-Trimethoxybenzene

1,3,5-trimethoxybenzene is a methoxybenzene carrying methoxy groups at positions 1, 3 and 5. It has been found to be a biomarker of flavonoid consumption in humans. It has a role as a biomarker and a human xenobiotic metabolite.

CAS Number621-23-8
PubChem CID69301
IUPAC Name1,3,5-trimethoxybenzene
Molecular FormulaC9H12O3
Molecular Weight168.19
XLogP2
Topological Polar Surface Area27.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity91
SMILES
COC1=CC(=CC(=C1)OC)OC
InChI
InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3
InChIKey
LKUDPHPHKOZXCD-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3,5-Trimethoxybenzene
CAS: 621-23-8
CID: 69301
Formula: C9H12O3
MW: 168.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight168.19
XLogP32
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass168.078644241
Monoisotopic Mass168.078644241
Topological Polar Surface Area27.7 Ų
Heavy Atom Count12
Formal Charge0
Complexity91.2
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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