Tert-butyl acetoacetate (HCID 15538)

Namen und Bezeichner

Bevorzugter Name: Tert-butyl acetoacetate
IUPAC: tert-butyl 3-oxobutanoate
Lokaler Name: Butansure, 3-Oxo-, 1,1-dimethylethylester
Englischer Name: tert-Butyl acetoacetate
Summenformel: C8H14O3
Molmasse: 158.2

Namen und Synonyme

tert-butyl acetoacetate1694-31-1tert-Butyl 3-oxobutanoatet-Butyl acetoacetateButanoic acid, 3-oxo-, 1,1-dimethylethyl esterAcetoacetic acid, tert-butyl estertert-Butyl 3-oxobutyrateAcetoacetic Acid tert-Butyl Estertert-Butyl OxobutyrateMFCD00008811t-butylacetoacetateTBAA

Weitere Namen anzeigen

ACTBBeta-actinbactactbabactzfbactin1CEDI-002

tert-butylacetoacetateDTXSID4044402Sunitinib Impurity 421D3DOS61GX1,1-dimethylethyl acetoacetateNSC-42869Butyl acetoacetate, tert-UNII-1D3DOS61GX

Datenbank-Bezeichner

CAS: 1694-31-1
PubChem CID: 15538
DTXSID: DTXSID4044402
ChEMBL: CHEMBL3187029
UNII: 1D3DOS61GX
EC Number: 216-904-5
Nikkaji: J100.916H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 43,4 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 4
Schwere Atome: 11
Formalladung: 0
Komplexität: 165

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Esters, Other

Density0.954 @25 °C

Physical Description · 2 Einträge

Liquid

Colorless odorless liquid; [Eastman Chemical MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: -38 °C · -38 °C (lit.)
Siedepunkt: 71 · 71-72 °C/11 mmHg (lit.)
Dichte: 0.954 g/mL · 0.954 g/mL at 25 °C (lit.)
Dampfdruck: 79.32 Pa · 79.32Pa at 25℃
Brechungsindex: 20 · n20/D 1.419
Flammpunkt: 150 °F · 150 °F
storage temp.: -20 °C · -20°C
Löslichkeit: 9 g/l · 9g/l
Aggregatzustand: Liquid
pka: 10.71 · 10.71±0.46(Predicted)
Farbe: clear
PH: 5.7 · 5.7 (9g/l, H2O, 20℃)
Explosionsgrenze: 1.1 % · 1.1%(V)
Biologische Quelle: rabbit
Wasserlöslichkeit: Soluble in water (9g/L).
BRN: 1680303 · 1680303
InChI: 1S/C8H14O3/c1-6(9)5-7(10)11-8(2,3)4/h5H2,1-4H3
InChIKey: JKUYRAMKJLMYLO-UHFFFAOYSA-N
SMILES: CC(=O)CC(=O)OC(C)(C)C
LogP: 0.67 · 0.67-1.41 at 20℃
CAS Datenbank: 1694 · 1694-31-1(CAS DataBase Reference)
NIST chemische Informationen: 3 · Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester(1694-31-1)
EPA chemische Informationen: tert-Butyl acetoacetate (1694-31-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 96.1% (49 of 51) of all reports.

Not Classified

Aggregated GHS information provided per 51 reports by companies from 4 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 5 Einträge

Chemical: Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester

Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

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

Status: Active Update: 07-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/12377

Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA slight eye irritant in rabbits; Not irritating or sensitizing to guinea pig skin; [Eastman Chemical MSDS]

Hazard Classes and CategoriesNot Classified

Sicherheit und Schutzausrüstung

Protective Action Criteria (PAC) · 3 Einträge

13 [mg/m3]

150 [mg/m3]

890 [mg/m3]

Sicherheitsdaten

wgk: 1
tsca: TSCA listed
ridadr: 3272
hs_code: 29183000
risk_code: 36/37/38
safety_code: 24/25
hazard_class: 3.2
packing_group: III
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Verwendung und Herstellung

UsesUsed as a chemical intermediate; [Eastman Chemical MSDS]

U.S. Production2023: 35,274 lb

Industry UsesSurface modifier

General Manufacturing Information · 2 Einträge

All Other Chemical Product and Preparation Manufacturing

Butanoic acid, 3-oxo-, 1,1-dimethylethyl ester: ACTIVE

Anwendungen

Verwendentert-Butyl acetoacetate is used as intermediate for the syntheses of different organic chemicals. Raw material in pharmaceutical Industry, In agrochemical industry. Reagent for Acyloin synthesis and ,β - unsaturated ketones synthesis.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

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国药集团化学试剂有限公司86-21-63210123 · [email protected]

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衢州润东化工有限公司0570-8789886 18892685668 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

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