Phenylbutyrat

Phenyl butyrate

HCID 20354CAS 4346-18-3

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Grundinformationen

Standard-SMILES: CCCC(=O)Oc1ccccc1
InChIKey: IGVPBCZDHMIOJH-UHFFFAOYSA-N
Summenformel: C10H12O2
Durchschnittliche Molmasse: 164,2 g/mol
Monoisotopische Masse: 164,08372962

Namen und Bezeichner

Bevorzugter Name: Phenyl butyrate
IUPAC: phenyl butanoate
Lokaler Name: Phenylbutyrat
Englischer Name: Phenyl butyrate
Summenformel: C10H12O2
Molmasse: 164.2

Namen und Synonyme

phenyl butyratephenyl butanoate4346-18-3Butanoic acid, phenyl esterButyric acid, phenyl esterEINECS 224-405-9UNII-R9K49A127HAI3-11761R9K49A127HFEMA NO. 4621DTXSID30195857RefChem:172949

Weitere Namen anzeigen

phenylbutanoateAI311761AI3 11761PHENYL N-BUTYRATEButanoic acid phenyl ester

DTXCID70118348224-405-9IGVPBCZDHMIOJH-UHFFFAOYSA-NMFCD00083050Ph esterphenyl ethyl acetateButanoic acid, 9CISCHEMBL62921

Datenbank-Bezeichner

CAS: 4346-18-3
PubChem CID: 20354
DTXSID: DTXSID30195857
ChEBI: CHEBI:180407
UNII: R9K49A127H
EC Number: 224-405-9
Nikkaji: J121.748H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 12
Formalladung: 0
Komplexität: 137

Experimentelle und physikochemische Eigenschaften

Density1.020-1.028 (20 °C)

Solubility · 2 Einträge

Practically insoluble or insoluble in water; soluble in ether

Soluble (in ethanol)

Boiling Point · 2 Einträge

225.00 to 226.00 °C. @ 760.00 mm Hg

63-65 °C (3 mm Hg)

Refractive Index1.448-1.494

Physical DescriptionColourless liquid; Sweet floral aroma

Kovats Retention Index1245

Physikochemische Eigenschaften

Siedepunkt: 225 °C · 225°C (estimate)
Dichte: 1.0382 · 1.0382
Brechungsindex: 1.5155 · 1.5155 (estimate)
FEMA: 4621 · 4621 | PHENYL BUTYRATE
Geruch (Odor): sweet floral
Geruchsart: floral
JECFA Number: 2019 · 2019
LogP: 2.62 · 2.62
NIST chemische Informationen: Butanoic acid, phenyl ester(4346-18-3)

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 (100%): 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 1 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.