4-Benzyloxy-1-butanol

HCID 562212CAS 4541-14-4

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Grundinformationen

Standard-SMILES: OCCCCOCc1ccccc1
InChIKey: TYROJDFHUXSBHC-UHFFFAOYSA-N
Summenformel: C11H16O2
Durchschnittliche Molmasse: 180,24 g/mol
Monoisotopische Masse: 180,11502975

Namen und Bezeichner

Bevorzugter Name: 4-Benzyloxy-1-butanol
IUPAC: 4-phenylmethoxybutan-1-ol
Englischer Name: 4-Benzyloxy-1-butanol
Summenformel: C11H16O2
Molmasse: 180.24

Namen und Synonyme

4-Benzyloxy-1-butanol4541-14-44-benzyloxybutanolDTXSID70340167RefChem:518508DTXCID90291248610-249-24-(Benzyloxy)butan-1-ol4-phenylmethoxybutan-1-ol4-benzyloxybutan-1-ol1-Butanol, 4-(phenylmethoxy)-MFCD00155211

Weitere Namen anzeigen

4-Benzyloxy-1-butano4-Benzyloxybutane-1-ol4-(Benzyloxy)butane-1-ol4-Benzyloxy-1-butanol 97%4-Benzyloxy-1-butanol,97%4-Benzyloxy-1-butanol, 96 %

4-(Benzyloxy)-1-butanolTetramethylene glycol monobenzyl ether1-Butanol, 4-(benzyloxy)-4-benyloxybutanol4-benzyloxybutyl alcohol4-benzyloxy-butan-1-ol4-(Benzyloxy);butan-1-olSCHEMBL96048

Datenbank-Bezeichner

CAS: 4541-14-4
PubChem CID: 562212
DTXSID: DTXSID70340167
EC Number: 610-249-2
Nikkaji: J99.563K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 29,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 6
Schwere Atome: 13
Formalladung: 0
Komplexität: 109

Physikochemische Eigenschaften

Siedepunkt: 216 · 216-256 °C (lit.)
Dichte: 1.025 g/mL · 1.025 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.513(lit.)
Flammpunkt: 109 °C · 109 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
Aggregatzustand: Oil
pka: 15.07 · 15.07±0.10(Predicted)
Wichte: 1.025 · 1.025
Farbe: Colourless
BRN: 1944253 · 1944253
InChI: InChI=1S/C11H16O2/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
InChIKey: TYROJDFHUXSBHC-UHFFFAOYSA-N
SMILES: C(O)CCCOCC1=CC=CC=C1

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 (97.5%): 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 40 reports by companies from 3 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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.5%)

Sicherheitsdaten

wgk: 3
hs_code: 29094980
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 10 - Combustible liquids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden4-Benzyloxy-1-butanol may be used for the preparation of ethyl 6-benzyloxy-2-hexenoate, via Swern oxidation and Wadsworth-Emmons olefination. It may be used as starting reagent for the synthesis of 4-(benzyloxy)butanal.