6-Phenylhexanoic Acid

HCID 79695CAS 5581-75-9

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Grundinformationen

Standard-SMILES: O=C(O)CCCCCc1ccccc1
InChIKey: JTXZPQIXIXYMDY-UHFFFAOYSA-N
Summenformel: C12H16O2
Durchschnittliche Molmasse: 192,25 g/mol
Monoisotopische Masse: 192,11502975

Namen und Bezeichner

Bevorzugter Name: 6-Phenylhexanoic Acid
IUPAC: 6-phenylhexanoic acid
Englischer Name: 6-Phenylhexanoic acid
Summenformel: C12H16O2
Molmasse: 192.25

Namen und Synonyme

6-Phenylhexanoic acid5581-75-9Benzenehexanoic acid6-Phenylcaproic acidUNII-43U2R7T4EC43U2R7T4ECNSC 66179NSC-66179DTXSID90204398HEXANOIC ACID, 6-PHENYL-RefChem:105234DTXCID90126889

Weitere Namen anzeigen

Phenylhexanoic acidRARECHEM AH CK 01566-PhenylhexanoicAcid>6-Phenylhexanoic acid,99%6-Phenylhexanoic acid 98%6-Phenylhexanoic acid, 98+%

622-564-2JTXZPQIXIXYMDY-UHFFFAOYSA-NMFCD00014381phenyl hexanoic acid6-phenyl-hexanoic acid6-Phenylhexanoic acid, 98%SCHEMBL297997SCHEMBL503837

Datenbank-Bezeichner

CAS: 5581-75-9
PubChem CID: 79695
DTXSID: DTXSID90204398
UNII: 43U2R7T4EC
EC Number: 622-564-2
Nikkaji: J261.082E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 6
Schwere Atome: 14
Formalladung: 0
Komplexität: 160

Physikochemische Eigenschaften

Schmelzpunkt: 17 · 17-19°C
Siedepunkt: 201 · 201-202 °C24 mm Hg(lit.)
Dichte: 1.022 g/mL · 1.022 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.51(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Store at room temperature
Löslichkeit: Difficult to mix.
pka: 4.78 · 4.78±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White
Wasserlöslichkeit: 479.8 mg/L · 479.8mg/L(30 ºC)
BRN: 1950106 · 1950106
InChI: InChI=1S/C12H16O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,13,14)
InChIKey: JTXZPQIXIXYMDY-UHFFFAOYSA-N
SMILES: C1(CCCCCC(O)=O)=CC=CC=C1
CAS Datenbank: 5581 · 5581-75-9(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 (88.9%): 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.