Ethyl 2-(diethoxyphosphoryl)butanoate

HCID 229053CAS 17145-91-4

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Grundinformationen

Standard-SMILES: CCOC(=O)C(CC)P(=O)(OCC)OCC
InChIKey: GYUCVQSNZFRDRL-UHFFFAOYSA-N
Summenformel: C10H21O5P
Durchschnittliche Molmasse: 252,24 g/mol
Monoisotopische Masse: 252,11266076

Namen und Bezeichner

Bevorzugter Name: Ethyl 2-(diethoxyphosphoryl)butanoate
IUPAC: ethyl 2-diethoxyphosphorylbutanoate
Englischer Name: TRIETHYL 2-PHOSPHONOBUTYRATE
Summenformel: C10H21O5P
Molmasse: 252.24

Namen und Synonyme

17145-91-4Triethyl 2-phosphonobutyrateEthyl 2-(diethoxyphosphoryl)butanoateethyl 2-diethoxyphosphorylbutanoateMFCD00041347Ethyl 2-(diethylphosphono)butyrateTriethyl 2-phosphonobutanoateethyl 2-diethylphosphonobutanoate.alpha.-(Diethylphosphono)butanoic acid, ethyl esterdiethyl 1-ethoxycarbonylpropylphosphonatea-Diethylphosphonobutanoic acid ethyl esterCS-0148079

Weitere Namen anzeigen

NSC 22423TRIETHYL-2-PHOSPHONOBUTANOATETriethyl 2-phosphonobutyrate,98%Triethyl alpha-phosphonobutyrateTriethyl 2-phosphonobutyrate 98%Triethyle2-phosphonobutyrate, 98%

triethyButanoic acid, 2-(diethoxyphosphinyl)-, ethyl esterButyric acid, 2-phosphono-, triethyl esterButyric acid, triethyl estertriethyl 2-phosphonobu-tyrateTriethyl-2-phosphono butyrateSCHEMBL1052265GYUCVQSNZFRDRL-UHFFFAOYSA-

Datenbank-Bezeichner

CAS: 17145-91-4
PubChem CID: 229053
EC Number: 627-866-8
Nikkaji: J103.544D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 61,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 9
Schwere Atome: 16
Formalladung: 0
Komplexität: 244

Physikochemische Eigenschaften

Siedepunkt: 152 · 152-154 °C14 mm Hg(lit.)
Dichte: 1.064 g/mL · 1.064 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.432(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Liquid
Wichte: 1.064 · 1.064
Farbe: Clear colorless
Wasserlöslichkeit: Not miscible or difficult to mix with water.
BRN: 1789280 · 1789280
InChI: InChI=1S/C10H21O5P/c1-5-9(10(11)13-6-2)16(12,14-7-3)15-8-4/h9H,5-8H2,1-4H3
InChIKey: GYUCVQSNZFRDRL-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(P(OCC)(OCC)=O)CC

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (91.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 45 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (91.1%)

Sicherheitsdaten

wgk: 3
hs_code: 29310099
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenReactant used for preparation of furospinosulin-1 and analogs as hypoxia-selective antitumor agents, Aminoquinolines as beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors and potential anti-Alzheimers drugs, phenylpropanoic acid peroxisome proliferator-activated receptor (PPAR) α-selective agonists as nonalcoholic steatohepatitis (NASH)-preventive agents, PPAR agonists with phenethylphenylphthalimide skeleton derived from thalidomide-related LXR antagonists, notch-sparing γ-secretase inhibitors derived from PPAR agonist library and plakotenin via Diels-Alder reaction, as a potential anticancer agent, naturally found in Okinawan sponge of the genus Plakortis.