3-Methoxy-3-oxopropanoic acid

HCID 538366

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 16695-14-0
Standard-SMILES: COC(=O)CC(=O)O
InChIKey: PBVZQAXFSQKDKK-UHFFFAOYSA-N
Summenformel: C4H6O4
Durchschnittliche Molmasse: 118,09 g/mol
Monoisotopische Masse: 118,02660867

Namen und Bezeichner

Bevorzugter Name: 3-Methoxy-3-oxopropanoic acid
IUPAC: 3-methoxy-3-oxopropanoic acid
Englischer Name: Monomethyl malonate
Summenformel: C4H6O4
Molmasse: 118.09

Namen und Synonyme

3-Methoxy-3-oxopropanoic acid16695-14-0DTXSID401347001RefChem:503105DTXCID30202919681-348-6Methyl hydrogen malonatePropanedioic acid 1-methyl esterMFCD006677963-Methoxy-3-oxo-propanoic acidMethylhydrogenmalonateSCHEMBL180823

Weitere Namen anzeigen

3-methoxy-3-oxopropanoateAURORA KA-64641-Methyl malonatemonmethyl malonateMonomethyl malonate3-Methoxy-3-oxopropanoicaci(Methoxycarbonyl)acetic acidMethyl hydrogen malonate, 96%

SCHEMBL4105014SCHEMBL7343337Monomethyl malonate, AldrichCPR3-Methoxy-3-oxopropanoic acid #CHEBI:184595AKOS006222785CS-W007829FP32631

Datenbank-Bezeichner

CAS: 16695-14-0
PubChem CID: 538366
DTXSID: DTXSID401347001
ChEBI: CHEBI:184595
EC Number: 681-348-6
Nikkaji: J128.504A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,4
Polarare Oberfläche (TPSA): 63,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 8
Formalladung: 0
Komplexität: 107

Physikochemische Eigenschaften

Siedepunkt: 232 ℃ · 232℃
Dichte: 1.128 · 1.128
Brechungsindex: 1.428 · 1.428
Flammpunkt: 104 ℃ · 104℃
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 2.83 · 2.83±0.32(Predicted)
InChI: 1S/C4H6O4/c1-8-4(7)2-3(5)6/h2H2,1H3,(H,5,6)
InChIKey: PBVZQAXFSQKDKK-UHFFFAOYSA-N
SMILES: COC(=O)CC(O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (85.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (28.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (85.7%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 29161900
risk_code: 36/37/38
safety_code: 26-37
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenLactonization of olefins with monomethyl ester of malonic acid and ceric ammonium nitrate was carried out in acetic acid and in acetonitrile under simple mechanical stirring or ultrasound irradiation. Lactonization of olefins with CAN and monomethyl ester of malonic acid under ultrasound irradiation shows an acceleration with respect to the analogous mechanically stirred reaction.