3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionsure

3-(3',5'-Di-tert-butyl-4'-hydroxyphenyl)propionic acid

HCID 88389CAS 20170-32-5

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Grundinformationen

Standard-SMILES: CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O
InChIKey: WPMYUUITDBHVQZ-UHFFFAOYSA-N
Summenformel: C17H26O3
Durchschnittliche Molmasse: 278,4 g/mol
Monoisotopische Masse: 278,18819469

Überblick

do not confuse with the phenothiazine phenosan

Namen und Bezeichner

Bevorzugter Name: 3-(3',5'-Di-tert-butyl-4'-hydroxyphenyl)propionic acid
IUPAC: 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
Lokaler Name: 3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionsure
Englischer Name: 3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid
Summenformel: C17H26O3
Molmasse: 278.39

Namen und Synonyme

20170-32-5Fenozan3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acidBenzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-X6G09G700FDTXSID2066561phenozanfenozan-Kpotassium fenozanpotassium phenosanRefChem:491484DTXCID0036211

Weitere Namen anzeigen

3,5-Di-tert-Butyl-4-hydroxyhydrocinnamic acid4-HYDROXY-3,5-DI-TERT-BUTYLPHENYLPROPIONIC ACID3,5-Di-tert-butyl-4-hydroxybenzenepropionic acidAO-PACOX-1-IN-3Fenozan acidAntioxidant 1310CHEMBRDG-BB 5229970

3-(3',5'-di-tert-butyl-4'-hydroxyphenyl)propionic acidbeta-(4-hydroxy-3,5-di-tert-butyl)phenylpropionic acidbeta-(4-hydroxy-3,5-di-tert-butylphenyl)propionic acidbeta-(4-hydroxy-3,5-di-tertbutylphenyl) propionic acid3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoic acid3,5-di-tert-Butyl-4-hydroxyphenylpropionic acidIRGANOX 1310

Datenbank-Bezeichner

CAS: 20170-32-5
PubChem CID: 88389
DTXSID: DTXSID2066561
UNII: X6G09G700F
EC Number: 243-556-1
Nikkaji: J27.608A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 4,7
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 5
Schwere Atome: 20
Formalladung: 0
Komplexität: 311

Experimentelle und physikochemische Eigenschaften

Food Contact SubstancesFCS -> FDA Cumulative Estimated Daily Intake (CEDI)

Physikochemische Eigenschaften

Schmelzpunkt: 172 · 172-174°C
Siedepunkt: 364.3 · 364.3±37.0 °C(Predicted)
Dichte: 1.049 · 1.049±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 4.79 · 4.79±0.10(Predicted)
Farbe: White to Off-White
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C17H26O3/c1-16(2,3)12-9-11(7-8-14(18)19)10-13(15(12)20)17(4,5)6/h9-10,20H,7-8H2,1-6H3,(H,18,19)
InChIKey: WPMYUUITDBHVQZ-UHFFFAOYSA-N
SMILES: C1(CCC(O)=O)=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1
CAS Datenbank: 20170 · 20170-32-5(CAS DataBase Reference)
EPA chemische Informationen: 3 · 3,5-Di-tert-butyl-4-hydroxyhydocinnamic acid (20170-32-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 75.9% (104 of 137) of all reports.

Warning

H302 (19%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 137 reports by companies from 5 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory InformationChemical: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-

Hazard Classes and CategoriesAcute Tox. 4 (19%)

Sicherheitsdaten

tsca: TSCA listed
hs_code: 2918290090
risk_code: 36/37/38
safety_code: 26-36/37/39
hazard_class: IRRITANT

Chemie und Industrie

Pharmakologische Informationen

MeSH Pharmacological Classification · 3 Einträge

Agents used for the treatment or prevention of cardiac arrhythmias. They may affect the polarization-repolarization phase of the action potential, its excitability or refractoriness, or impulse conduction or membrane responsiveness within cardiac fibers. Anti-arrhythmia agents are often classed into four main groups according to their mechanism of action: sodium channel blockade, beta-adrenergic blockade, repolarization prolongation, or calcium channel blockade.

Naturally occurring or synthetic substances that inhibit or retard oxidation reactions. They counteract the damaging effects of oxidation in animal tissues.

Drugs used to cause dilation of the blood vessels.