Dimethylacetylsuccinat

Dimethyl acetylsuccinate

HCID 112039

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 10420-33-4
Standard-SMILES: COC(=O)CC(C(C)=O)C(=O)OC
InChIKey: XREKLQOUFWBSFH-UHFFFAOYSA-N
Summenformel: C8H12O5
Durchschnittliche Molmasse: 188,18 g/mol
Monoisotopische Masse: 188,06847348

Namen und Bezeichner

Bevorzugter Name: Dimethyl acetylsuccinate
IUPAC: dimethyl 2-acetylbutanedioate
Lokaler Name: Dimethylacetylsuccinat
Englischer Name: Dimethyl acetylsuccinate
Summenformel: C8H12O5
Molmasse: 188.18

Namen und Synonyme

Dimethyl acetylsuccinate10420-33-4Dimethyl 2-acetylsuccinate1,4-dimethyl 2-acetylbutanedioateButanedioic acid, acetyl-, dimethyl esterDTXSID0041692LOE57K9I2CEINECS 233-897-4Butanedioic acid, 2-acetyl-, 1,4-dimethyl esterACETOSUCCINIC ACID, DIMETHYL ESTERDTXCID8021692EC 233-897-4

Weitere Namen anzeigen

DMASUNII:LOE57K9I2CDimethyl acetylsucciDimethylacylsuccinateDimethyl acetylsucciteDoimethyl AcetylsuccinateDimethyl Acetylsuccinate >DiMethyl acetylsuccinate (DMAS)1,4-Dimethyl 2-acetyl-succinate

ACETYLSUCCINIC ACID, DIMETHYL ESTERSUCCINIC ACID, ACETYL-, DIMETHYL ESTERRefChem:588241233-897-4dimethyl 2-acetylbutanedioateAcetylsuccinic Acid Dimethyl EsterMFCD00008448NCGC00254875-01

Datenbank-Bezeichner

CAS: 10420-33-4
PubChem CID: 112039
DTXSID: DTXSID0041692
ChEMBL: CHEMBL3184248
UNII: LOE57K9I2C
EC Number: 233-897-4
Nikkaji: J212.384C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,2
Polarare Oberfläche (TPSA): 69,7 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 6
Schwere Atome: 13
Formalladung: 0
Komplexität: 221

Experimentelle und physikochemische Eigenschaften

Physical DescriptionDry Powder

Physikochemische Eigenschaften

Schmelzpunkt: 33 °C · 33 °C (lit.)
Siedepunkt: 129 · 129-134 °C/12 mmHg (lit.)
Dichte: 1.16 g/mL · 1.16 g/mL at 25 °C (lit.)
Dampfdruck: 19.6 Pa · 19.6Pa at 25℃
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 30 g/l · 30g/l OECD Test Guideline 105
pka: 10.53 · 10.53±0.59(Predicted)
Aggregatzustand: solid
Farbe: White or Colorless to Almost white or Almost colorless
Explosionsgrenze: 0.72 · 0.72-11.1%(V)
Wasserlöslichkeit: 56.2 g/L · water: soluble 56.2g/L at20°C
InChI: 1S/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3
InChIKey: XREKLQOUFWBSFH-UHFFFAOYSA-N
SMILES: COC(=O)CC(C(C)=O)C(=O)OC
LogP: 0.69 at · 0.69 at 35℃ and pH7
CAS Datenbank: 10420 · 10420-33-4(CAS DataBase Reference)
EPA chemische Informationen: Butanedioic acid, acetyl-, dimethyl ester (10420-33-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 83.3% (5 of 6) of all reports.

Warning

H315 (16.7%): 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)

Aggregated GHS information provided per 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Butanedioic acid, 2-acetyl-, 1,4-dimethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanedioic acid, 2-acetyl-, 1,4-dimethyl 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)

Status: Active Update: 06-06-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/11159

Dimethyl acetylsuccinate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (16.7%)

Sicherheitsdaten

wgk: 1
tsca: TSCA listed
hs_code: 2918.30.7000
Speicherklasse: 13 - Non Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

U.S. Production2023: <50,000 lb

Industry UsesDye

General Manufacturing Information · 2 Einträge

Food, beverage, and tobacco product manufacturing

Butanedioic acid, 2-acetyl-, 1,4-dimethyl ester: ACTIVE

Anwendungen

VerwendenDimethyl Acetylsuccinate was used in preparation of β-carbolines via diastereo- and enantioselective Bronsted acid catalyzed N-acyliminium cyclization cascades of tryptamines and keto acids/esters.