Ethyl 3,3-diethoxypropionate

C₉H₁₈O₄CAS 10601-80-6190.24 g/mol

Open in Covalent MOL file

Acetal Ester Ether

Properties

Molecular formula: C₉H₁₈O₄
Molar mass: 190.24 g/mol
Exact mass: 190.1205 Da
Density: 0.9735 g/mL (at 20 °C)
Melting point: 200–202 °C
Boiling point: 206 °C (at 754 Torr)
logP: 1.34Crippen estimate
Polar surface area: 44.8 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 7

Hazards

Warning

H315 Causes skin irritation20% of notifiers
H319 Causes serious eye irritation20% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 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

10601-80-6

SMILES

CCOC(=O)CC(OCC)OCC

InChIKey

SIALOQYKFQEKOG-UHFFFAOYSA-N

InChI

InChI=1S/C9H18O4/c1-4-11-8(10)7-9(12-5-2)13-6-3/h9H,4-7H2,1-3H3

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Names and synonyms

8 names

Propanoic acid, 3,3-diethoxy-, ethyl ester
Malonaldehydic acid, ethyl ester, diethyl acetal
Propionic acid, 3,3-diethoxy-, ethyl ester
Ethyl β,β-diethoxypropionate
Ethyl 3,3-diethoxypropanoate
3,3-Diethoxypropionic acid ethyl ester
NSC 83149
Ethyl 3,3-bis(ethyloxy)propionate

Reactions

Synthesis of alkyl propanoates by a haloform reaction of a trichloro ketone: ethyl 3,3-diethoxypropanoate (Propanoic acid, 3,3-diethoxy-, ethyl ester)product

Work with Ethyl 3,3-diethoxypropionate

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

Ethyl (2S)-2-oxiraneacetate112083-63-362 % similar Ethyl isovalerate108-64-561 % similar Diethyl 3-hydroxyglutarate32328-03-359 % similar Triethyl 1,1,2-ethanetricarboxylate7459-46-357 % similar Ethyl 3-hydroxybutyrate35608-64-155 % similar Ethyl 3-hydroxybutyrate5405-41-455 % similar (+)-Ethyl 3-hydroxybutyrate56816-01-455 % similar Ethyl 3-methylpentanoate5870-68-855 % similar

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

Elsewhere

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