Diethylbis(hydroxymethyl)malonat

Propanedioic acid, 2,2-bis(hydroxymethyl)-, 1,3-diethyl ester

HCID 311844

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Grundinformationen

CAS: 20605-01-0
Standard-SMILES: CCOC(=O)C(CO)(CO)C(=O)OCC
InChIKey: WIOHBOKEUIHYIC-UHFFFAOYSA-N
Summenformel: C9H16O6
Durchschnittliche Molmasse: 220,22 g/mol
Monoisotopische Masse: 220,09468823

Namen und Bezeichner

Bevorzugter Name: Propanedioic acid, 2,2-bis(hydroxymethyl)-, 1,3-diethyl ester
IUPAC: diethyl 2,2-bis(hydroxymethyl)propanedioate
Lokaler Name: Diethylbis(hydroxymethyl)malonat
Englischer Name: Diethyl bis(hydroxymethyl)malonate
Summenformel: C9H16O6
Molmasse: 220.22

Namen und Synonyme

Diethyl bis(hydroxymethyl)malonate20605-01-0Propanedioic acid, bis(hydroxymethyl)-, diethyl esterPropanedioic acid, 2,2-bis(hydroxymethyl)-, 1,3-diethyl esterEINECS 243-916-8DTXSID10885143RefChem:868937DTXCID601024542243-916-8NSC 218327Diethyl 2,2-bis(hydroxymethyl)malonatediethyl 2,2-bis(hydroxymethyl)propanedioate

Weitere Namen anzeigen

TIMTEC-BB SBB007847Ethyl Dimethylol Malonatebis(hydroxyMethyl)MalonateDiethyl bis(hydroxyMethyl)Malonbis-(Hydroxymethyl)diethylesterDiethyl bis(hydroxymethyl)malotediethyl bis（hydroxymethyl）malonatDiethylebis(hydroxymethyl)malonate

1,3-diethyl 2,2-bis(hydroxymethyl)propanedioateMFCD00009130Diethyl bis(hydroxymethyl)malonate, 97%SCHEMBL371475diethyl 2,2-bis(hydroxymethyl)propane-1,3-dioatePropanedioic acid,NSC218327Diethyl2,2-bis(hydroxymethyl)malonate

Datenbank-Bezeichner

CAS: 20605-01-0
PubChem CID: 311844
DTXSID: DTXSID10885143
EC Number: 243-916-8
Nikkaji: J149.877K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,6
Polarare Oberfläche (TPSA): 93,1 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 6
Frei drehbare Bindungen: 8
Schwere Atome: 15
Formalladung: 0
Komplexität: 201

Physikochemische Eigenschaften

Schmelzpunkt: 49 · 49-51 °C (lit.)
Siedepunkt: 281.15 °C · 281.15°C (rough estimate)
Dichte: 1.2286 · 1.2286 (rough estimate)
Brechungsindex: 1.439 · 1.4390 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
pka: 12.59 · 12.59±0.10(Predicted)
Aggregatzustand: Crystalline Solid
Farbe: White to almost white
Wasserlöslichkeit: Slightly soluble in water.
BRN: 1788515 · 1788515
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
InChIKey: WIOHBOKEUIHYIC-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(CO)(CO)C(OCC)=O
CAS Datenbank: 20605 · 20605-01-0(CAS DataBase Reference)
NIST chemische Informationen: Diethyl bis(hydroxymethyl)malonate(20605-01-0)
EPA chemische Informationen: Propanedioic acid, bis(hydroxymethyl)-, diethyl ester (20605-01-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29181998
risk_code: 36/37/38
hazard_code: Xi
safety_code: 23-24/25-36-26
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPropanedioic acid, 2,2-bis(hydroxymethyl)-, 1,3-diethyl ester: ACTIVE

Anwendungen · 1 Eintrag

VerwendenDiethyl bis(hydroxymethyl)malonate is used as a reagent for preparing 1,3-dioxanes from acetals, aldehydes and ketones. It is also used as an intermediate for the preparation of substituted malonic, acrylic and isobutyric esters, for conversion to the useful dienophiles, -bromomethylacrylic acid and its ethyl ester and to bis(bromomethyl)acetic acid and its methyl ester.