Ethyl-6-bromhexanoat

Ethyl 6-bromohexanoate

HCID 117544CAS 25542-62-5

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Grundinformationen

Standard-SMILES: CCOC(=O)CCCCCBr
InChIKey: DXBULVYHTICWKT-UHFFFAOYSA-N
Summenformel: C8H15BrO2
Durchschnittliche Molmasse: 223,11 g/mol
Monoisotopische Masse: 222,02554182

Namen und Bezeichner

Bevorzugter Name: Ethyl 6-bromohexanoate
IUPAC: ethyl 6-bromohexanoate
Lokaler Name: Ethyl-6-bromhexanoat
Englischer Name: Ethyl 6-bromohexanoate
Summenformel: C8H15BrO2
Molmasse: 223.11

Namen und Synonyme

Ethyl 6-bromohexanoate25542-62-5Hexanoic acid, 6-bromo-, ethyl esterEthyl omega-bromocaproateEthyl .omega.-bromocaproateEINECS 247-085-2AI3-36603DXBULVYHTICWKT-UHFFFAOYSA-DTXSID601802366-Bromohexanoic acid, ethyl esterRefChem:138841DTXCID70102727

Weitere Namen anzeigen

TIMTEC-BB SBB006556Ethyl 6-bromohexanoaEthyl 6-bromoacetateETHYL W-BROMOCAPROATECromo-6-methylaniline6-Bromohexanoate ethyl

247-085-2DXBULVYHTICWKT-UHFFFAOYSA-NInChI=1/C8H15BrO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7H2,1H36-Bromohexanoic acid ethyl esterEthyl 6-Bromocaproate6-Bromocaproic Acid Ethyl EsterEthyl 6-bromocapronateMFCD00000270

Datenbank-Bezeichner

CAS: 25542-62-5
PubChem CID: 117544
DTXSID: DTXSID60180236
UNII: 4VRN6V4YXD
EC Number: 247-085-2
Nikkaji: J254.919K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 7
Schwere Atome: 11
Formalladung: 0
Komplexität: 104

Physikochemische Eigenschaften

Schmelzpunkt: 33 °C · 33°C
Siedepunkt: 128 · 128-130 °C/16 mmHg (lit.)
Dichte: 1.254 g/mL · 1.254 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.458(lit.)
Flammpunkt: 137 °F · 137 °F
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: Powder or Granular Powder
Farbe: White to slightly beige
Wasserlöslichkeit: Soluble in water (water, 64.76 mg/L @ 25°C (est.)).
BRN: 1756051 · 1756051
InChI: InChI=1S/C8H15BrO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7H2,1H3
InChIKey: DXBULVYHTICWKT-UHFFFAOYSA-N
SMILES: C(OCC)(=O)CCCCCBr
LogP: 2.69 · 2.690 (est)
CAS Datenbank: 25542 · 25542-62-5(CAS DataBase Reference)
NIST chemische Informationen: 6 · Ethyl 6-bromohexanoate(25542-62-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H226 (89.8%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesFlam. Liq. 3 (89.8%)

Sicherheitsdaten

F: 19
wgk: 3
ridadr: UN 3272 3/PG 3
hs_code: 29159000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

VerwendenEthyl 6-bromohexanoate is used in the preparation of various carnitine derivatives in a carnitine transporter study. It is also used for alkylation of pentane-2,4-dione.