Ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate

C₁₀H₁₂O₄CAS 3385-34-0196.20 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₂O₄
Molar mass: 196.20 g/mol
Exact mass: 196.0736 Da
Density: 1.1619 g/mL (at 25 °C)
Melting point: 18–20 °C
Boiling point: 150–176 °C
logP: 1.43Crippen estimate
Polar surface area: 56.5 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

3385-34-0

SMILES

CCOC(=O)c1c(C)cc(=O)oc1C

InChIKey

FBPWNVQUVXSXKS-UHFFFAOYSA-N

InChI

InChI=1S/C10H12O4/c1-4-13-10(12)9-6(2)5-8(11)14-7(9)3/h5H,4H2,1-3H3

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Names and synonyms

10 names

2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, ethyl ester
Glutaconic acid, 4-(1-hydroxyethylidene)-3-methyl-, δ-lactone, ethyl ester
Coumalic acid, 4,6-dimethyl-, ethyl ester
Ethyl isodehydroacetate
Ethyl 4,6-dimethyl-5-coumalate
5-(Ethoxycarbonyl)-4,6-dimethyl-α-pyrone
Ethyl isodehydracetate
NSC 18911
NSC 602920
2,4-Dimethyl-6-oxo-6H-pyran-3-carboxylic acid ethyl ester

Reactions

ISODEHYDROACETIC ACID AND ETHYL ISODEHYDROACETATE (Coumalic acid, 4,6-dimethyl-, and coumalic acid, 4,6-dimethyl-, ethyl ester)product

Work with Ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate

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

Methyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate41264-06-668 % similar Ethyl 2,4,6-trimethylbenzoate1754-55-857 % similar Ethyl orsellinate2524-37-050 % similar Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate2199-51-147 % similar Ethyl 2-hydroxy-6-methylbenzoate6555-40-445 % similar Ethyl 2-methoxy-6-methylbenzoate6520-83-844 % similar Ethyl 2-methylbenzoate87-24-143 % similar Ethyl 4-bromo-3-methylbenzoate160313-69-942 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-(4-Hydroxymethylphenoxy)propionic acid101366-61-4 Dihydroferulic acid1135-23-5 2-(4-Methoxyphenoxy)propionic acid13794-15-5 2,5-Dimethoxyphenylacetic acid1758-25-4 Methyl 2,6-dimethoxybenzoate2065-27-2 2,3,4-Trimethoxybenzaldehyde2103-57-3 Methyl 3,5-dimethoxybenzoate2150-37-0 Methyl 3,4-dimethoxybenzoate2150-38-1

Elsewhere

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