8-Phenyloctanoic acid

HCID 520273CAS 26547-51-3

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Grundinformationen

Standard-SMILES: O=C(O)CCCCCCCc1ccccc1
InChIKey: VZECIAZMSHBQOC-UHFFFAOYSA-N
Summenformel: C14H20O2
Durchschnittliche Molmasse: 220,31 g/mol
Monoisotopische Masse: 220,14632988

Namen und Bezeichner

Bevorzugter Name: 8-Phenyloctanoic acid
IUPAC: 8-phenyloctanoic acid
Englischer Name: 8-PHENYLOCTANOIC ACID
Summenformel: C14H20O2
Molmasse: 220.31

Namen und Synonyme

8-Phenyloctanoic acid26547-51-3DTXSID30334300RefChem:107337DTXCID00285390670-943-6VZECIAZMSHBQOC-UHFFFAOYSA-NBenzeneoctanoic acidMFCD00037802omega-PHENYL OCTANOIC ACID8-phenyl octanoic acid8-phenyl-octanoic acid

Weitere Namen anzeigen

8-phenyloctanoate

8-Phenyloctanoicacid,97%8-Phenyloctanoic acid 95%+SCHEMBL1008045SCHEMBL9129063RARECHEM AH CK 0157AKOS015840678AS-57321SY032391

Datenbank-Bezeichner

CAS: 26547-51-3
PubChem CID: 520273
DTXSID: DTXSID30334300
EC Number: 670-943-6
Nikkaji: J401.123F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,1
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 8
Schwere Atome: 16
Formalladung: 0
Komplexität: 183

Physikochemische Eigenschaften

Schmelzpunkt: 27 °C · 27 °C
Siedepunkt: 150 °C · 150 °C
Dichte: 1.02 · 1.020±0.06 g/cm3(Predicted)
Brechungsindex: 1.502 · 1.5020
Flammpunkt: 150 · 150-152°C/0.1mm
storage temp.: 2 · 2-8°C
pka: 4.78 · 4.78±0.10(Predicted)
Wasserlöslichkeit: Insoluble in water.
BRN: 2050336 · 2050336
CAS Datenbank: 26547 · 26547-51-3(CAS DataBase Reference)

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 (16.7%): 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 6 reports by companies from 3 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%)

Sicherheitsdaten

hs_code: 2916399090
hazard_code: Xi
hazard_note: Irritant

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden8-Phenyloctanoic acid is an n- phenylalkanoic acids which is an intermediate that support bacterial growth. Pseudomonas p utida disrupted in the gene that encodes the 3-ketoacyl-CoA thiolase (fadA), was cultured in a chemically defined medium containing 8-Phenyloctanoic acid as aromatic fatty acids.