3-(Tert-butoxy)-3-oxopropanoic acid (HCID 545853)

Namen und Bezeichner

Bevorzugter Name: 3-(Tert-butoxy)-3-oxopropanoic acid
IUPAC: 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
Englischer Name: 3-tert-Butoxy-3-oxopropanoic acid
Summenformel: C7H12O4
Molmasse: 160.17

Namen und Synonyme

mono-tert-Butyl malonate3-(tert-Butoxy)-3-oxopropanoic acidRefChem:496181628-204-03-tert-Butoxy-3-oxopropanoic acid40052-13-9Malonic acid mono-tert-butyl ester3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acidTERT-BUTYL HYDROGEN MALONATEMFCD00191886mono-t-butyl malonate2-(tert-butoxycarbonyl)acetic acid

Weitere Namen anzeigen

TERT-BUTYL MALONATEPropanedioic acid, 1-(1,1-diMethylethyl) esterMonobutyl malonate3-tert-Butoxy-3-oxopMono-tert-butylMalonate>3-tert-Butoxy-3-oxopropanoicMono-tert-butyl Malonate, 95+%

Propanedioic acid, mono(1,1-dimethylethyl) ester3-tert-butoxy-3-oxo-propanoic acidHT64N8NUD9SCHEMBL52738SCHEMBL6443564malonic acid mono t-butyl estermono-tert-Butyl malonate, 95%3-tert-Butoxy-3-oxopropanoicacid

Datenbank-Bezeichner

CAS: 40052-13-9
PubChem CID: 545853
DTXSID: DTXSID10338003
UNII: HT64N8NUD9
EC Number: 628-204-0
Nikkaji: J1.251.601K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,8
Polarare Oberfläche (TPSA): 63,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 4
Schwere Atome: 11
Formalladung: 0
Komplexität: 166

Physikochemische Eigenschaften

Schmelzpunkt: 19 · 19-20 °C (lit.)
Siedepunkt: 90 °C/2 · 90 °C/2 mmHg (lit.)
Dichte: 1.04 g/mL · 1.04 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.426(lit.)
Flammpunkt: 195 °F · 195 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Soluble in ethanol.
Aggregatzustand: Liquid
pka: 2.92 · 2.92±0.32(Predicted)
Farbe: Clear colorless
BRN: 1765457 · 1765457
InChI: InChI=1S/C7H12O4/c1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H,8,9)
InChIKey: NGGGZUAEOKRHMA-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)CC(O)=O
CAS Datenbank: 40052 · 40052-13-9(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H314 (82.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (17.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (15.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H330 (82.7%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H335 (15.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P320, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 5 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

Regulatory InformationStatus: Active Update: 03-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23773

Hazard Classes and CategoriesSkin Corr. 1B (82.7%)；Skin Irrit. 2 (17.3%)；Eye Irrit. 2 (15.4%)；Acute Tox. 2 (82.7%)；STOT SE 3 (15.4%)

Regulatorische Informationen

Regulatory InformationStatus: Active Update: 03-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23773

Sicherheitsdaten

wgk: 3
ridadr: UN 2922 8/PG 3
hs_code: 29171900
risk_code: 26-34
hazard_code: T
safety_code: 26-27-36/37/39-45
hazard_class: 8, 6.1
packing_group: Ⅲ
Speicherklasse: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
Hazard Classifications: Acute Tox. 2 InhalationSkin Corr. 1B

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwendentert-Butyl hydrogen malonate may be used in the preparation of dendritic precursor to asymmetric methanofullerenes, hapten-3,6-(O,S-dimethylthiophosphoramido)-6-oxohexanoic acid, hapten-4,3-(O,S-dimethylthiophosphoramido)-3-oxopropanoic acid.