Diethyl bis(hydroxymethyl)malonate

C₉H₁₆O₆CAS 20605-01-0220.22 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₉H₁₆O₆
Molar mass: 220.22 g/mol
Exact mass: 220.0947 Da
Melting point: 41–45 °C
logP: -0.92Crippen estimate
Polar surface area: 93.1 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 6

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

20605-01-0

SMILES

CCOC(=O)C(CO)(CO)C(=O)OCC

InChIKey

WIOHBOKEUIHYIC-UHFFFAOYSA-N

InChI

InChI=1S/C9H16O6/c1-3-14-7(12)9(5-10,6-11)8(13)15-4-2/h10-11H,3-6H2,1-2H3

Weigh it out

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

Names and synonyms

8 names

Propanedioic acid, 2,2-bis(hydroxymethyl)-, 1,3-diethyl ester
Malonic acid, bis(hydroxymethyl)-, diethyl ester
Propanedioic acid, bis(hydroxymethyl)-, diethyl ester
Bis(hydroxymethyl)propanedioic acid diethyl ester
NSC 218327
Diethyl α,α-bis(hydroxymethyl)malonate
Diethyl 2,2-bis(hydroxymethyl)malonate
1,3-Diethyl 2,2-bis(hydroxymethyl)propanedioate

Reactions

DIETHYL BIS(HYDROXYMETHYL)MALONATE (Malonic acid, bis(hydroxymethyl)-, diethyl ester)product

Work with Diethyl bis(hydroxymethyl)malonate

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

Diethyl 1,1-cyclopropanedicarboxylate1559-02-065 % similar Diethylmalonic acid diethyl ester77-25-863 % similar Diethyl 1,1-cyclobutanedicarboxylate3779-29-161 % similar 1,3-Diethyl 2,2-dipropylpropanedioate6065-63-059 % similar Ethyl trichloroacetate515-84-457 % similar Ethyl 1-acetylcyclopropanecarboxylate32933-03-255 % similar Diethyl dibutylmalonate596-75-855 % similar Ethyl pivalate3938-95-254 % similar

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

Same formula

1,2-O-Isopropylidene-α-D-glucofuranose18549-40-1 Allyl α-D-glucopyranoside7464-56-4

Elsewhere

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