Dimethyl-(2-oxoheptyl)phosphonat

Dimethyl (2-oxoheptyl)phosphonate

HCID 580181CAS 36969-89-8

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Grundinformationen

Standard-SMILES: CCCCCC(=O)CP(=O)(OC)OC
InChIKey: LQZCYXCHWNQBKX-UHFFFAOYSA-N
Summenformel: C9H19O4P
Durchschnittliche Molmasse: 222,22 g/mol
Monoisotopische Masse: 222,10209572

Namen und Bezeichner

Bevorzugter Name: Dimethyl (2-oxoheptyl)phosphonate
IUPAC: 1-dimethoxyphosphorylheptan-2-one
Lokaler Name: Dimethyl-(2-oxoheptyl)phosphonat
Englischer Name: Dimethyl (2-oxoheptyl)phosphonate
Summenformel: C9H19O4P
Molmasse: 222.22

Namen und Synonyme

Dimethyl (2-oxoheptyl)phosphonate36969-89-8Phosphonic acid, (2-oxoheptyl)-, dimethyl esterEINECS 253-293-4DTXSID30190463RefChem:588086DTXCID40112954253-293-41-dimethoxyphosphorylheptan-2-oneDimethyl 2-oxoheptylphosphonatedimethyl(2-oxoheptyl)phosphonateMFCD00009514

Weitere Namen anzeigen

Prostaglandin intDimethyl (2-oxoheptyl)Dinoprost intermediatesAlprostadil intermediatesAlendronic Acid Impurity 8Dimethyl 2-oxoheptanephosphonate2-Oxoheptylphosphonic acid dimethylDimethyl(2-Oxoheptyl)phosphonate>

(2-Oxoheptyl)phosphonic Acid Dimethyl EsterDimethyl (2-oxoheptyl)-phosphonateC9H19O4PAMY30099P-(2-Oxoheptyl)-phosphonic Acid Dimethyl Ester; (2-Oxoheptyl)phosphonic Acid Dimethyl Ester; Dimethyl (Hexanoylmethyl)phosphonate; Dimethyl 2-Oxoheptanephosphonate; Dimethyl 2-Oxoheptylphosphate; Dimethyl beta-OxoheptylphosphonateSCHEMBL2304429dimethyl 2-oxoheptyl phosphonateLQZCYXCHWNQBKX-UHFFFAOYSA-

Datenbank-Bezeichner

CAS: 36969-89-8
PubChem CID: 580181
DTXSID: DTXSID30190463
EC Number: 253-293-4
Nikkaji: J21.055B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 52,6 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 8
Schwere Atome: 14
Formalladung: 0
Komplexität: 207

Physikochemische Eigenschaften

Siedepunkt: 109 °C/0.4 · 109 °C/0.4 mmHg (lit.)
Dichte: 1.07 g/mL · 1.07 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.444(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: liquid
Farbe: Clear, colourless to sightly yellow
Wichte: 1.07 · 1.070
BRN: 1946305 · 1946305
InChI: InChI=1S/C9H19O4P/c1-4-5-6-7-9(10)8-14(11,12-2)13-3/h4-8H2,1-3H3
InChIKey: LQZCYXCHWNQBKX-UHFFFAOYSA-N
SMILES: P(CC(=O)CCCCC)(=O)(OC)OC

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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

Gefahrenhinweise

Regulatory InformationPhosphonic acid, (2-oxoheptyl)-, dimethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Sicherheitsdaten

wgk: 3
hs_code: 2931499090
risk_code: 36/37/38
safety_code: 23-24/25
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Anwendungen

VerwendenDimethyl (2-Oxoheptyl)phosphonate is a useful synthetic intermediate, and is used as a reagent to synthesize Caffeic acid (C080000) derivatives, which function as 5-lipoxygenase, 12-lipoxygenase, and prostaglandin synthase inhibitors.