3',5'-Bis(tert-butyl)-4'-hydroxyacetophenone

HCID 616296CAS 14035-33-7

Substructure search Find similar structures

Basic information

Standard SMILES: CC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: WGJPGMJLARWHRK-UHFFFAOYSA-N
Molecular formula: C16H24O2
Average molar mass: 248.36 g/mol
Monoisotopic mass: 248.17763001

Overview

3,5-di-tert-Butyl-4-hydroxyacetophenone is an aromatic ketone.

Names & identifiers

Preferred name: 3',5'-Bis(tert-butyl)-4'-hydroxyacetophenone
IUPAC: 1-(3,5-ditert-butyl-4-hydroxyphenyl)ethanone
English name: 3,5-DI-TERT-BUTYL-4-HYDROXYACETOPHENONE
Molecular formula: C16H24O2
Molecular weight: 248.36

Names & synonyms

3',5'-Bis(tert-butyl)-4'-hydroxyacetophenoneRefChem:484542622-532-814035-33-71-(3,5-di-tert-butyl-4-hydroxyphenyl)ethanone1-(3,5-Ditert-butyl-4-hydroxyphenyl)ethanone1-(3,5-di-tert-butyl-4-hydroxyphenyl)ethan-1-one3,5-di-tert-Butyl-4-hydroxyacetophenone3',5'-DI-TERT-BUTYL-4'-HYDROXYACETOPHENONEMFCD00017520Ethanone, 1-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]-1-[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]ethanone

Show more names

Dibutylhydroxyacetophenone1-(3,5-Di-tert-butyl-4-hydroxyphenyl)3,5-ditert-butyl-4-hydroxybenzenethylone1-[3,5-DI(TERT-BUTYL)-4-HYDROXYPHENYL]ETHAN-1-ONE

NCGC00328186-013,5-Di-tert-butyl-4'-hydroxyacetophenoneCS-03127081-[3,5-bis-(1,1-dimethylethyl)-4-hydroxyphenyl]ethanone1-acetyl-3,5-bis(tert-butyl)-4-hydroxybenzeneCBMicro_019190SCHEMBL47718CHEMBL225642

Database identifiers

CAS: 14035-33-7
PubChem CID: 616296
DTXSID: DTXSID30346908
ChEMBL: CHEMBL225642
ChEBI: CHEBI:183278
EC Number: 622-532-8
Nikkaji: J1.402.513H

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 282

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 146 · 146-147°C
Boiling point: 308.2 · 308.2±37.0 °C(Predicted)
Density: 0.982 · 0.982±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: 8.76 · 8.76±0.40(Predicted)
form: Solid
color: White to Pale Beige
CAS DataBase Reference: 14035 · 14035-33-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39
HS Code: 2914500090 · 2914500090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.