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1,3,5-Trimethoxybenzene 97%

CAT: 0286-T26020-01Size: 10 gDry Ice: NoHazardous: No
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CAT#:0286-T26020-01Size:10 g
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CAS Number
621-23-8
Synonyms
Phloroglucinol trimethyl ether
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00008385
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

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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