5-Phenylvaleriansaeure

Benzenepentanoic acid

HCID 16757CAS 2270-20-4

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Grundinformationen

Standard-SMILES: O=C(O)CCCCc1ccccc1
InChIKey: BYHDDXPKOZIZRV-UHFFFAOYSA-N
Summenformel: C11H14O2
Durchschnittliche Molmasse: 178,23 g/mol
Monoisotopische Masse: 178,09937969

Überblick

5-phenylpentanoic acid is a monocarboxylic acid that is valeric acid substituted by a phenyl group at the delta-position. It is a member of benzenes and a monocarboxylic acid. It is functionally related to a valeric acid.

Namen und Bezeichner

Bevorzugter Name: Benzenepentanoic acid
IUPAC: 5-phenylpentanoic acid
Lokaler Name: 5-Phenylvaleriansaeure
Englischer Name: 5-Phenylvaleric acid
Summenformel: C11H14O2
Molmasse: 178.23

Namen und Synonyme

5-Phenylvaleric acid5-PHENYLPENTANOIC ACID2270-20-4Benzenepentanoic acidPhenylvaleric acidPhenylpentanoic acidValeric acid, 5-phenyl-Benzenepentanoic-aciddelta-Phenylvaleric acidXYJ5U8LCQ8NSC-65637CHEBI:40131

Weitere Namen anzeigen

5PVphenylpentanoicacid5-phenyl-valericaciRARECHEM AH CK 0159Benzenevaleric acidbenzenepentanoicacid

DTXSID80177229RefChem:103403DTXCID6099720218-872-85-Phenylvalerate5-Phenyl-pentanoic acid5-Phenzylvaleric acidMFCD00004416

Datenbank-Bezeichner

CAS: 2270-20-4
PubChem CID: 16757
DTXSID: DTXSID80177229
ChEMBL: CHEMBL443064
ChEBI: CHEBI:40131
UNII: XYJ5U8LCQ8
EC Number: 218-872-8
Nikkaji: J168F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 5
Schwere Atome: 13
Formalladung: 0
Komplexität: 148

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

LogP · 2 Einträge

2.94

2.73

Solubility0.61 mg/mL at 25 °C

Melting Point57.5 °C

Physical DescriptionSolid

Dissociation Constants4.56

Physikochemische Eigenschaften

Schmelzpunkt: 58 · 58-60 °C (lit.)
Siedepunkt: 177 · 177-178 °C/13 mmHg (lit.)
Dichte: 1.0292 · 1.0292 (rough estimate)
Brechungsindex: 1.492 · 1.4920 (estimate)
Flammpunkt: 176 · 176-178°C/12mm
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 4.59 · pKa 4.59 ± 0.02(H2O,t =25±0.5,I=0.015(KCl)) (Uncertain)
Farbe: White to Almost white
Wasserlöslichkeit: 1.777 g/L · 1.777g/L(30 ºC)
BRN: 2049062 · 2049062
InChI: InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
InChIKey: BYHDDXPKOZIZRV-UHFFFAOYSA-N
SMILES: C1(CCCCC(O)=O)=CC=CC=C1
CAS Datenbank: 2270 · 2270-20-4(CAS DataBase Reference)
NIST chemische Informationen: 5 · 5-Phenylvaleric acid(2270-20-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.