Methyl 2-hydroxy-3-methoxy-5-(2-propen-1-yl)benzoate

C₁₂H₁₄O₄CAS 85614-43-3222.24 g/mol

Open in Covalent MOL file

Alkene Ester Ether Phenol

Properties

Molecular formula: C₁₂H₁₄O₄
Molar mass: 222.24 g/mol
Exact mass: 222.0892 Da
Melting point: 55–55.5 °C
Boiling point: 173–174 °C (at 12 Torr)
logP: 1.92Crippen estimate
Polar surface area: 55.8 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed97.5% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

85614-43-3

SMILES

C=CCc1cc(OC)c(O)c(C(=O)OC)c1

InChIKey

LYSUGZLJKRSLHM-UHFFFAOYSA-N

InChI

InChI=1S/C12H14O4/c1-4-5-8-6-9(12(14)16-3)11(13)10(7-8)15-2/h4,6-7,13H,1,5H2,2-3H3

Weigh it out

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

Names and synonyms

4 names

Benzoic acid, 2-hydroxy-3-methoxy-5-(2-propen-1-yl)-, methyl ester
Benzoic acid, 2-hydroxy-3-methoxy-5-(2-propenyl)-, methyl ester
Methyl 5-allyl-2-hydroxy-3-methoxybenzoate
Methyl 5-allyl-3-methoxysalicylate

Work with Methyl 2-hydroxy-3-methoxy-5-(2-propen-1-yl)benzoate

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

Methoxyeugenol6627-88-966 % similar Alibendol26750-81-257 % similar Methyl syringate884-35-551 % similar Methyl 2-hydroxy-3-methoxybenzoate6342-70-751 % similar Elemicin487-11-650 % similar Eugenol97-53-048 % similar Methyl eugenol93-15-246 % similar Acetyleugenol93-28-745 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Diglycidyl resorcinol ether101-90-6 Monobutyl phthalate131-70-4 Vanillin isobutyrate20665-85-4 5-tert-Butylisophthalic acid2359-09-3 1,4-Bis(2,3-epoxypropoxy)benzene2425-01-6 2-Oxohexahydro-2H-3,5-methanocyclopenta[b]furan-6-yl Methacrylate254900-07-7 3-(3-Methoxy-phenyl)-3-oxo-propionic acid ethyl ester27834-99-7 Ethyl 3-(4-methoxyphenyl)-3-oxopropanoate2881-83-6

Elsewhere

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