4-Hexyloxybenzoesure

4-(Hexyloxy)benzoic acid

HCID 70834CAS 1142-39-8

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Grundinformationen

Standard-SMILES: CCCCCCOc1ccc(C(=O)O)cc1
InChIKey: HBQUXMZZODHFMJ-UHFFFAOYSA-N
Summenformel: C13H18O3
Durchschnittliche Molmasse: 222,28 g/mol
Monoisotopische Masse: 222,12559443

Namen und Bezeichner

Bevorzugter Name: 4-(Hexyloxy)benzoic acid
IUPAC: 4-hexoxybenzoic acid
Lokaler Name: 4-Hexyloxybenzoesure
Englischer Name: 4-Hexyloxybenzoic acid
Summenformel: C13H18O3
Molmasse: 222.28

Namen und Synonyme

4-(Hexyloxy)benzoic acid1142-39-84-Hexyloxybenzoic acidBenzoic acid, 4-(hexyloxy)-Benzoic acid, p-(hexyloxy)-p-(Hexyloxy)benzoic acidP8J3U7WL78NSC-28663DTXSID2061563RefChem:857949DTXCID9033345214-534-9

Weitere Namen anzeigen

AKOS BBB/256RARECHEM AL BE 0256TIMTEC-BB SBB0081594-Hexyloxybenzoic acOTAVA-BB BB71195725004-(hexyloxy)-benzoicacip-(n-Hexoxy)benzoicacid

4-n-Hexyloxybenzoic acid4-hexoxybenzoic acidp-Hexoylbenzoic acidp-n-Hexyloxybenzoic acidMFCD00013991p-Hexyloxybenzoic acid4-(Hexyloxy)benzoicacidEINECS 214-534-9

Datenbank-Bezeichner

CAS: 1142-39-8
PubChem CID: 70834
DTXSID: DTXSID2061563
ChEMBL: CHEMBL1555953
UNII: P8J3U7WL78
EC Number: 214-534-9
Nikkaji: J26.908E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,9
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 7
Schwere Atome: 16
Formalladung: 0
Komplexität: 195

Physikochemische Eigenschaften

Schmelzpunkt: 105 · 105-153 °C(lit.)
Siedepunkt: 323.46 °C · 323.46°C (rough estimate)
Dichte: 1.085 · 1.0850 (rough estimate)
Brechungsindex: 1.494 · 1.4940 (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: 2210618 · 2210618
InChI: InChI=1S/C13H18O3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15)
InChIKey: HBQUXMZZODHFMJ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OCCCCCC)C=C1
CAS Datenbank: 1142 · 1142-39-8(CAS DataBase Reference)
NIST chemische Informationen: 4 · 4-(Hexyloxy)benzoic acid(1142-39-8)
EPA chemische Informationen: 4 · Benzoic acid, 4-(hexyloxy)- (1142-39-8)

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 (50%): 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 2 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.