3-Phenylbutyrsaeure

3-Phenylbutyric acid

HCID 20724CAS 4593-90-2

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Grundinformationen

Standard-SMILES: CC(CC(=O)O)c1ccccc1
InChIKey: ZZEWMYILWXCRHZ-UHFFFAOYSA-N
Summenformel: C10H12O2
Durchschnittliche Molmasse: 164,2 g/mol
Monoisotopische Masse: 164,08372962

Überblick

3-phenylbutyric acid is a monocarboxylic acid that is butanoic acid substituted by a phenyl group at position 3. It has a role as an antibacterial agent and a bacterial xenobiotic metabolite. It is a member of benzenes and a monocarboxylic acid. It is functionally related to a 3-phenylpropionic acid.

Namen und Bezeichner

Bevorzugter Name: 3-Phenylbutyric acid
IUPAC: 3-phenylbutanoic acid
Lokaler Name: 3-Phenylbutyrsaeure
Englischer Name: 3-Phenylbutyric acid
Summenformel: C10H12O2
Molmasse: 164.2

Namen und Synonyme

3-Phenylbutanoic acid3-PHENYLBUTYRIC ACID4593-90-2DTXSID10863421RefChem:95326DTXCID00812044224-987-4beta-Phenylbutyric acid3-PhenylbutyrateMFCD000027253-phenylbutanoatebeta-Methylhydrocinnamic acid

Weitere Namen anzeigen

3-PhenylbutyrsaeureRARECHEM AL BE 0683(/-)-3-PHENYLBUTYRIC ACID3-PHENYLBUTYRIC ACID 99%BETA-PHENYL-N-BUTYRIC ACID(+/-)-3-phenylbutyric acidb-methyl benzenepropanoic acidBenzenepropanoic acid, b-methyl-

.beta.-Phenyl-n-butyric acidbeta-Methylbenzenepropanoic acidBenzenepropanoic acid, .beta.-methyl-772-17-83-Phenylbutanoic acid #b-Phenylbutyratebeta-PhenylbutyrateBenzenepropanoic acid, beta-methyl-

Datenbank-Bezeichner

CAS: 4593-90-2、772-17-8
PubChem CID: 20724
DTXSID: DTXSID10863421
ChEMBL: CHEMBL2205242
ChEBI: CHEBI:166657
EC Number: 224-987-4
Nikkaji: J80.857A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,2
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 148

Experimentelle und physikochemische Eigenschaften

LogP · 2 Einträge

2.18

Melting Point39 - 37 °C

Physical DescriptionSolid

Physikochemische Eigenschaften

Schmelzpunkt: 35 · 35-38 °C(lit.)
Siedepunkt: 170 · 170-172 °C20 mm Hg(lit.)
Dichte: 1.515 g/mL · 1.515 g/mL at 25 °C(lit.)
Brechungsindex: 1.516 · 1.5160 (estimate)
Flammpunkt: 77 °F · 77 °F
storage temp.: -20 °C · Store at -20°C
pka: 4.67 · 4.67±0.10(Predicted)
Aggregatzustand: Solid
Farbe: White to off-white
Wasserlöslichkeit: 9.254 g/L · 9.254g/L(30 ºC)
BRN: 2044322 · 2044322
InChI: InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
InChIKey: ZZEWMYILWXCRHZ-UHFFFAOYSA-N
SMILES: C1(=CC=CC=C1)C(C)CC(=O)O
CAS Datenbank: 4593 · 4593-90-2(CAS DataBase Reference)

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 34 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.