4-Butoxybenzoesure

4-Butoxybenzoic acid

HCID 72971CAS 1498-96-0

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Grundinformationen

Standard-SMILES: CCCCOc1ccc(C(=O)O)cc1
InChIKey: LAUFPZPAKULAGB-UHFFFAOYSA-N
Summenformel: C11H14O3
Durchschnittliche Molmasse: 194,23 g/mol
Monoisotopische Masse: 194,0942943

Namen und Bezeichner

Bevorzugter Name: 4-Butoxybenzoic acid
IUPAC: 4-butoxybenzoic acid
Lokaler Name: 4-Butoxybenzoesure
Englischer Name: 4-N-BUTOXYBENZOIC ACID
Summenformel: C11H14O3
Molmasse: 194.23

Namen und Synonyme

4-Butoxybenzoic acid1498-96-04-n-Butoxybenzoic acidp-Butoxybenzoic acidBenzoic acid, 4-butoxy-p-Butyloxybenzoic acidp-n-Butoxybenzoic acidBenzoic acid, p-butoxy-4-Butyloxybenzoic acidp-n-Butyloxybenzoic acidZS36TKQ5W4P-(BUTYLOXY)BENZOIC ACID

Weitere Namen anzeigen

AKOS BBB/2584-butoxybenzoateTIMTEC-BB SBB000332RARECHEM AL BO 0489LABOTEST-BB LT00114430

4-(BUTYLOXY)BENZOIC ACIDEINECS 216-104-6NSC-60247AI3-12040P-(N-BUTOXY)BENZOIC ACIDDTXSID50164388NSC 60247RefChem:98232

Datenbank-Bezeichner

CAS: 1498-96-0
PubChem CID: 72971
DTXSID: DTXSID50164388
ChEMBL: CHEMBL1461767
UNII: ZS36TKQ5W4
EC Number: 216-104-6
Nikkaji: J150.374J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,6
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 5
Schwere Atome: 14
Formalladung: 0
Komplexität: 171

Physikochemische Eigenschaften

Schmelzpunkt: 147 · 147-150 °C (lit.)
Siedepunkt: 290.67 °C · 290.67°C (rough estimate)
Dichte: 1.113 · 1.1130 (rough estimate)
Brechungsindex: 1.536 · 1.5360 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Soluble), DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 4.48 · 4.48±0.10(Predicted)
Farbe: White to Off-White
InChI: 1S/C11H14O3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)
InChIKey: LAUFPZPAKULAGB-UHFFFAOYSA-N
SMILES: CCCCOc1ccc(cc1)C(O)=O
CAS Datenbank: 1498 · 1498-96-0(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 (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.