Paeonol

C₉H₁₀O₃CAS 552-41-0166.18 g/mol

Open in Covalent MOL file

Ether Ketone Phenol

Properties

Molecular formula: C₉H₁₀O₃
Molar mass: 166.18 g/mol
Exact mass: 166.0630 Da
Melting point: 52.5 °C
Boiling point: 145–147 °C (at 5 Torr)
logP: 1.60Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin88.5% of notifiers
H315 Causes skin irritation98.1% of notifiers
H319 Causes serious eye irritation98.1% of notifiers
H332 Harmful if inhaled88.5% of notifiers
H335 May cause respiratory irritation96.2% of notifiers

Aggregated from 52 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

552-41-0

SMILES

COc1ccc(C(C)=O)c(O)c1

InChIKey

UILPJVPSNHJFIK-UHFFFAOYSA-N

InChI

InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3

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Type any one amount. The others follow from the molar mass.

Names and synonyms

16 names · show all

Ethanone, 1-(2-hydroxy-4-methoxyphenyl)-
Peonol
Acetophenone, 2′-hydroxy-4′-methoxy-
1-(2-Hydroxy-4-methoxyphenyl)ethanone
4-O-Methylresacetophenone
2′-Hydroxy-4′-methoxyacetophenone
Resacetophenone 4-O-methyl ether
2-Acetyl-5-methoxyphenol
4′-Methoxy-2′-hydroxyacetophenone
2-Hydroxy-4-methoxyphenyl methyl ketone
NSC 401442
1-(4-Methoxy-2-hydroxyphenyl)ethanone
1-(2-Hydroxy-4-methoxyphenyl)ethan-1-one
Paeonolum
Paconol
4-Methoxy-2-hydroxyacetophenone

Work with Paeonol

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2′-Hydroxy-5′-methoxyacetophenone705-15-776 % similar 2,2′-Dihydroxy-4,4′-dimethoxybenzophenone131-54-471 % similar 4-Methoxysalicylic acid2237-36-769 % similar 1-(2-Amino-4-methoxyphenyl)ethan-1-one42465-53-268 % similar 2′,4′-Dimethoxyacetophenone829-20-966 % similar Methyl 4-methoxysalicylate5446-02-665 % similar 2-Hydroxy-4-methoxybenzamide6745-77-365 % similar 2-Fluoro-4-methoxyacetophenone74457-86-662 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2',4'-Dihydroxy-3'-methylacetophenone10139-84-1 (4-Methoxyphenyl)acetic acid104-01-8 Ethyl salicylate118-61-6 Veratraldehyde120-14-9 Ethylparaben120-47-8 Ethylvanillin121-32-4 Methyl anisate121-98-2 2-Ethoxybenzoic acid134-11-2

Elsewhere

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