1,3,5-Trimethoxybenzene

C9H12O3CAS 621-23-8168.19 g/mol

Open in Covalent MOL file
OOO
Ether

Properties

Molecular formula
C9H12O3
Molar mass
168.19 g/mol
Exact mass
168.0786 Da
Melting point
54.5 °C
Boiling point
255.5 °C
logP
1.71Crippen estimate
Polar surface area
27.7 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 103 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, P501

Identifiers

CAS number
621-23-8
SMILES
COc1cc(OC)cc(OC)c1
InChIKey
LKUDPHPHKOZXCD-UHFFFAOYSA-N
InChI
InChI=1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3

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Names and synonyms

5 names
  • Benzene, 1,3,5-trimethoxy-
  • Phloroglucinol trimethyl ether
  • Sym-Trimethoxybenzene
  • NSC 90060
  • 2,4,6-Trimethoxybenzene

Work with 1,3,5-Trimethoxybenzene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,5-Dimethoxytoluene4179-19-571 % similar 3,5-Dimethoxyaniline10272-07-867 % similar 1-Bromo-3,5-dimethoxybenzene20469-65-267 % similar 3,5-Dimethoxyphenol500-99-267 % similar 1-Fluoro-3,5-dimethoxybenzene52189-63-667 % similar 1-Chloro-3,5-dimethoxybenzene7051-16-367 % similar 1,3-Dimethoxybenzene151-10-065 % similar 1-Methoxy-3,5-dimethylbenzene874-63-561 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 2-furanpropanoate10031-90-0 1,2,4-Trimethoxybenzene135-77-3 Rikacid MH19438-60-9 Homovanillyl alcohol2380-78-1 Methylhexahydrophthalic anhydride25550-51-0 2,5-Dimethoxybenzyl alcohol33524-31-1 1,3,5-Benzenetrimethanol4464-18-0 3-Phenoxy-1,2-propanediol538-43-2

Elsewhere

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