4-(Benzyloxy)butanoic acid

HCID 562201CAS 10385-30-5

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Grundinformationen

Standard-SMILES: O=C(O)CCCOCc1ccccc1
InChIKey: CXEFZVVLTJQWBF-UHFFFAOYSA-N
Summenformel: C11H14O3
Durchschnittliche Molmasse: 194,23 g/mol
Monoisotopische Masse: 194,09429431

Namen und Bezeichner

Bevorzugter Name: 4-(Benzyloxy)butanoic acid
IUPAC: 4-phenylmethoxybutanoic acid
Englischer Name: 4-BENZYLOXYBUTYRIC ACID
Summenformel: C11H14O3
Molmasse: 194.23

Namen und Synonyme

4-(Benzyloxy)butanoic acid10385-30-5DTXSID30340163RefChem:515254DTXCID50291244628-164-44-Benzyloxybutyric acid4-phenylmethoxybutanoic acid4-(benzyloxy)butyric acidButanoic acid, 4-(phenylmethoxy)-MFCD013212574-Benzyloxybutanoic Acid

Weitere Namen anzeigen

KML-24CML-0094-Benzyloxybutyric acid 95%4-(Phenylmethoxy)butanoic acidButanoic acid,4-(phenylMethoxy)-

Butyric acid, 4-(benzyloxy)-4-(Benzyloxy)butanoicacid4-Benzyloxy-butyric acidSCHEMBL2911944-(Benzyloxy)butanoic acid #4-Benzyloxybutyric acid, 95%AKOS000187756CS-W022004

Datenbank-Bezeichner

CAS: 10385-30-5
PubChem CID: 562201
DTXSID: DTXSID30340163
EC Number: 628-164-4
Nikkaji: J117.519J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 6
Schwere Atome: 14
Formalladung: 0
Komplexität: 162

Physikochemische Eigenschaften

Siedepunkt: 135 °C/0.3 · 135 °C/0.3 mmHg (lit.)
Dichte: 1.097 g/mL · 1.097 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.512(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
pka: 4.63 · 4.63±0.10(Predicted)
Aggregatzustand: Oil
Farbe: Colourless to Pale Yellow
InChI: InChI=1S/C11H14O3/c12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2,(H,12,13)
InChIKey: CXEFZVVLTJQWBF-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCOCC1=CC=CC=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 3265 8/PG 2
risk_code: 34
hazard_code: C
safety_code: 26-27-36/37/39-45
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemie und Industrie

Anwendungen

Verwenden4-Benzyloxybutyric acid may be used in the synthesis of benzyloxybutyryl (BOB) esters of alcohols by standard acylation techniques or by the Jacobsen asymmetric nucleophilic ring opening of epoxides.