Ethyl-4,6-dimethyl-2-oxo-2H-pyran-5-carboxylat

ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate

HCID 76918CAS 3385-34-0

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Grundinformationen

Standard-SMILES: CCOC(=O)c1c(C)cc(=O)oc1C
InChIKey: FBPWNVQUVXSXKS-UHFFFAOYSA-N
Summenformel: C10H12O4
Durchschnittliche Molmasse: 196,2 g/mol
Monoisotopische Masse: 196,07355886

Überblick

structure given in first source

Namen und Bezeichner

Bevorzugter Name: ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
IUPAC: ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate
Lokaler Name: Ethyl-4,6-dimethyl-2-oxo-2H-pyran-5-carboxylat
Englischer Name: 5-Carbethoxy-4,6-dimethyl-2-pyrone
Summenformel: C10H12O4
Molmasse: 196.2

Namen und Synonyme

3385-34-0Ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylateEthyl isodehydracetateEthylisodehydroacetate2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, ethyl esterZ83SZN6YKCAI3-05575NSC-18911DTXSID80187489RefChem:138964DTXCID40109980222-195-3

Weitere Namen anzeigen

AKOS NCG-0023TIMTEC-BB SBB008071Ethyl isodehydracetate 99%Ethyl isodehydracetate,97%Ethylisodehydroacetate,98%Ethyl isodehydroacetate,95%Isodehydrocetic acid ethyl ester

Ethyl isodehydroacetateethyl 2,4-dimethyl-6-oxopyran-3-carboxylateMFCD00006643Ethyl 4,6-dimethyl-5-coumalate2,4-Dimethyl-6-oxo-6H-pyran-3-carboxylic acid ethyl esterEthyl 4,6-dimethyl-2-pyrone-5-carboxylateethyl 4,6-dimethyl-2-oxopyran-5-carboxylateEINECS 222-195-3

Datenbank-Bezeichner

CAS: 3385-34-0
PubChem CID: 76918
DTXSID: DTXSID80187489
ChEMBL: CHEMBL1579791
UNII: Z83SZN6YKC
EC Number: 222-195-3
Nikkaji: J24.829K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 52,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 336

Physikochemische Eigenschaften

Schmelzpunkt: 17 · 17-18 °C(lit.)
Siedepunkt: 290 · 290-295 °C(lit.)
Dichte: 1.167 g/mL · 1.167 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.515(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Refrigerator
Löslichkeit: Chloroform, Methanol
Aggregatzustand: Oil
Farbe: Clear Colorless to Pale Yellow
Wasserlöslichkeit: Insoluble
BRN: 145951 · 145951
InChI: 1S/C10H12O4/c1-4-13-10(12)9-6(2)5-8(11)14-7(9)3/h5H,4H2,1-3H3
InChIKey: FBPWNVQUVXSXKS-UHFFFAOYSA-N
SMILES: CCOC(=O)C1=C(C)OC(=O)C=C1C
CAS Datenbank: 3385 · 3385-34-0(CAS DataBase Reference)
NIST chemische Informationen: 2 H-Pyran-5-carboxylic · 2H-Pyran-5-carboxylic acid, 4,6-dimethyl-2-oxo-, ethyl ester(3385-34-0)

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29322090
safety_code: 24/25
Speicherklasse: 12 - Non Combustible Liquids

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenEthyl isodehydroacetate is used in the synthesis of bidentate ligands. Also used in the preparation of insect growth regulators with juvenile hormone activity. It is an important raw material and intermediate used in organic synthesis, pharmaceuticals and agrochemicals.