Methyl 3,5-bis-tert-butyl-4-hydroxybenzoate
Basic information
- CAS
2511-22-0- Standard SMILES
COC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1- InChIKey
UPVYFJALDJUSOV-UHFFFAOYSA-N- Molecular formula
- C16H24O3
- Average molar mass
- 264.36 g/mol
- Monoisotopic mass
- 264.17254462
Overview
3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester is a benzoate ester.
Names & identifiers
- Preferred name
- Methyl 3,5-bis-tert-butyl-4-hydroxybenzoate
- IUPAC
- methyl 3,5-ditert-butyl-4-hydroxybenzoate
- English name
- Methyl 3,5-di-tert-butyl-4-hydroxybenzoate
- Molecular formula
- C16H24O3
- Molecular weight
- 264.36
Names & synonyms
EINECS 219-729-2Methyl 3,5-bis-tert-butyl-4-hydroxybenzoateRefChem:814663219-729-2Methyl 3,5-di-tert-butyl-4-hydroxybenzoate2511-22-0methyl 3,5-ditert-butyl-4-hydroxybenzoateBenzoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl esterMFCD000172533,5-Di-tert-butyl-4-hydroxybenzoic acid methyl ester3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester2,6-Di-tert-butyl-4-methoxycarbonylphenol; 3,5-Di-tert-butyl-4-hydroxybenzoic Acid Methyl Ester; 4-(Methoxycarbonyl)-2,6-di-tert-butylphenol; Methyl 3,5-Di-tert-butyl-4-hydroxybenzoate;
Show more names
RARECHEM AL BF 0198
METHYL3,5-DI-TERT-BUTYL-4-HYDROXYBENZOATESCHEMBL755528CHEBI:88829Benzoic acid, 3,5-di-tert-butyl-4-hydroxy-, methyl esterDTXSID90947975STK365477AKOS005442490FD71274
Database identifiers
- CAS
2511-22-0
Properties
Computed structural properties
- XLogP
- 4.8
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 298
Physicochemical properties
- Melting point
- 164 · 164-166°C
- Boiling point
- 334.8 · 334.8±42.0 °C(Predicted)
- Density
- 1.02 · 1.020±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- Chloroform (Slightly), DMSO (Slightly)
- form
- Solid
- pka
- 9.19 · 9.19±0.40(Predicted)
- color
- White to Off-White
- BRN
- 2218125 · 2218125
- CAS DataBase Reference
- 2511 · 2511-22-0(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 & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-37
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Applications
UsesMethyl 3,5-Di-tert-butyl-4-hydroxybenzoate is an antioxidant; used in method for preparaing high-efficiency composite antioxidant and application.
Additional notes
DefinitionChEBI: 3,5-Bis(1,1-dimethylethyl)-4-hydroxy-benzoic acid ethyl ester is a benzoate ester.
Suppliers
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Related reactions
3 records
Compound notes
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