4-Phenylbutan-1-ol

Benzenebutanol

HCID 76889CAS 3360-41-6

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Grundinformationen

Standard-SMILES: OCCCCc1ccccc1
InChIKey: LDZLXQFDGRCELX-UHFFFAOYSA-N
Summenformel: C10H14O
Durchschnittliche Molmasse: 150,22 g/mol
Monoisotopische Masse: 150,10446507

Namen und Bezeichner

Bevorzugter Name: Benzenebutanol
IUPAC: 4-phenylbutan-1-ol
Lokaler Name: 4-Phenylbutan-1-ol
Englischer Name: 4-Phenylbutanol
Summenformel: C10H14O
Molmasse: 150.22

Namen und Synonyme

4-Phenyl-1-butanol4-Phenylbutan-1-ol3360-41-6Benzenebutanol4-PhenylbutanolPhenylbutyl alcohol1-Butanol, 4-phenyl-Q5ORZ1321GNSC-71383DTXSID3062994RefChem:916871DTXCID9038715

Weitere Namen anzeigen

4-PHENYL BUTANOL4-Hexyl-1-butanol4-PHENYLBUTANOL-11-Phenyl-4-butanol4-PHENYL-1-BUSTANOL

222-128-84-Phenylbutyl Alcohol4-phenyl-butan-1-olMFCD000029714-Phenyl-n-butanol4-Phenyl butanol-155053-52-6phenbutanol

Datenbank-Bezeichner

CAS: 3360-41-6、55053-52-6
PubChem CID: 76889
DTXSID: DTXSID3062994
ChEMBL: CHEMBL5590376
UNII: Q5ORZ1321G
EC Number: 222-128-8
Nikkaji: J1.822H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 4
Schwere Atome: 11
Formalladung: 0
Komplexität: 84,9

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesOptical coefficient

Physikochemische Eigenschaften

Siedepunkt: 140 · 140-142 °C14 mm Hg(lit.)
Dichte: 0.984 g/mL · 0.984 g/mL at 20 °C(lit.)
Brechungsindex: 20 · n20/D 1.521(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Almost insoluble in water, soluble in alcohol and oils
Aggregatzustand: Liquid
pka: 15.13 · 15.13±0.10(Predicted)
Farbe: Clear colorless
Geruch (Odor): Sweet, but rather heavy, herbaceous-rosy odor
Geruchsart: floral
BRN: 2042122 · 2042122
Henry's Law Constant: 6.7 · 6.7×100 mol/(m3Pa) at 25℃, Altschuh et al. (1999)
Stabilität: Stable. Combustible. Incompatible with strong oxidizing agents.
InChI: 1S/C10H14O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
InChIKey: LDZLXQFDGRCELX-UHFFFAOYSA-N
SMILES: OCCCCc1ccccc1
LogP: 2.35 · 2.350
CAS Datenbank: 3360 · 3360-41-6(CAS DataBase Reference)
NIST chemische Informationen: Benzenebutanol(3360-41-6)
EPA chemische Informationen: Benzenebutanol (3360-41-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

This chemical does not meet GHS hazard criteria for 66.7% (2 of 3) of all reports.

H412 (33.3%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P273, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Benzenebutanol

Status: Active Update: 03-07-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26363

Benzenebutanol: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and CategoriesAquatic Chronic 3 (33.3%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29062900
RTECS-Nr.: 222-128-8
risk_code: 34
hazard_code: Xi,C
safety_code: 23-24/25-45-36/37/39-27-26
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationBenzenebutanol: INACTIVE

Anwendungen

Verwenden4-Phenyl-1-butanol is used as a reagent in the synthesis of substituted pyrrolidine-2-carboxylic acids which are used in the treatment of AT2 receptor function associated diseases.