Benzoic acid, 4-(pentyloxy)-

HCID 85153

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Grundinformationen

CAS: 15872-41-0
Standard-SMILES: CCCCCOc1ccc(C(=O)O)cc1
InChIKey: OZPPUPJQRJYTNY-UHFFFAOYSA-N
Summenformel: C12H16O3
Durchschnittliche Molmasse: 208,25 g/mol
Monoisotopische Masse: 208,10994437

Namen und Bezeichner

Bevorzugter Name: Benzoic acid, 4-(pentyloxy)-
IUPAC: 4-pentoxybenzoic acid
Englischer Name: 4-Pentyloxybenzoic acid
Summenformel: C12H16O3
Molmasse: 208.25

Namen und Synonyme

4-(Pentyloxy)benzoic acid4-n-Pentyloxybenzoic acidBenzoic acid, 4-(pentyloxy)-p-Pentoxybenzoic acidp-n-Pentyloxybenzoic acidp-(Pentyloxy)benzoic acidBenzoic acid, p-(pentyloxy)-NSC 71397AI3-12067DTXSID7065962RefChem:565933DTXCID1035107

Weitere Namen anzeigen

AKOS BBB/2574-amoxybenzoic acidRARECHEM AL BE 0239TIMTEC-BB SBB0077864-Pentyloxybenzoic ap-n-Amyloxybenzoic acid4-N-AMYLOXYBENZOIC ACID

Benzoic acid, p-(pentyloxy)-(8CI)681-464-715872-41-04-Pentyloxybenzoic acid4-Pentoxybenzoic acidp-Pentyloxybenzoic acid4-Amyloxybenzoic AcidMFCD00013990

Datenbank-Bezeichner

CAS: 15872-41-0
PubChem CID: 85153
DTXSID: DTXSID7065962
EC Number: 681-464-7
Nikkaji: J26.906I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,1
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 6
Schwere Atome: 15
Formalladung: 0
Komplexität: 183

Physikochemische Eigenschaften

Schmelzpunkt: 126 · 126-128 °C(lit.)
Siedepunkt: 307.45 °C · 307.45°C (rough estimate)
Dichte: 1.0989 · 1.0989 (rough estimate)
Brechungsindex: 1.5 · 1.5000 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: almost transparency in Methanol
Aggregatzustand: powder to crystal
pka: 4.49 · 4.49±0.10(Predicted)
Farbe: White to Almost white
BRN: 1951836 · 1951836
CAS Datenbank: 15872 · 15872-41-0(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-Pentyloxybenzoic acid(15872-41-0)
EPA chemische Informationen: 4 · Benzoic acid, 4-(pentyloxy)- (15872-41-0)

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 (100%): 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 5 reports by companies from 2 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.