Basic information
- CAS
20170-32-5- Standard SMILES
CC(C)(C)c1cc(CCC(=O)O)cc(C(C)(C)C)c1O- InChIKey
WPMYUUITDBHVQZ-UHFFFAOYSA-N- Molecular formula
- C17H26O3
- Average molar mass
- 278.4 g/mol
- Monoisotopic mass
- 278.18819469
Overview
do not confuse with the phenothiazine phenosan
Names & identifiers
- Preferred name
- 3-(3',5'-Di-tert-butyl-4'-hydroxyphenyl)propionic acid
- IUPAC
- 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
- English name
- 3-(3,5-Di-tert-butyl-4-hydroxyphenyl)propionic acid
- Molecular formula
- C17H26O3
- Molecular weight
- 278.39
Names & synonyms
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
Show more names
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
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 311
Experimental & physicochemical properties
Food Contact SubstancesFCS -> FDA Cumulative Estimated Daily Intake (CEDI)
Physicochemical properties
- Melting point
- 172 · 172-174°C
- Boiling point
- 364.3 · 364.3±37.0 °C(Predicted)
- Density
- 1.049 · 1.049±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Ethanol (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 4.79 · 4.79±0.10(Predicted)
- color
- White to Off-White
- Water Solubility
- 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
Safety & regulation
GHS classification
GHS Classification
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.
Hazard information
Regulatory InformationChemical: Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-
Hazard Classes and CategoriesAcute Tox. 4 (19%)
Safety data
- tsca
- TSCA listed
- hs_code
- 2918290090
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Pharmacology
MeSH Pharmacological Classification
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.
Uses & manufacturing
General Manufacturing InformationBenzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-: ACTIVE
Applications
UsesIt is employed as an active pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
24 records
Compound notes
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