2,6-Di-tert-butyl-4-(methoxymethyl)phenol

HCID 6911CAS 87-97-8

Substructure search Find similar structures

Basic information

Standard SMILES: COCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIKey: SCXYLTWTWUGEAA-UHFFFAOYSA-N
Molecular formula: C16H26O2
Average molar mass: 250.38 g/mol
Monoisotopic mass: 250.19328007

Names & identifiers

Preferred name: 2,6-Di-tert-butyl-4-(methoxymethyl)phenol
IUPAC: 2,6-ditert-butyl-4-(methoxymethyl)phenol
English name: 2,6-di-tert-butyl-4-(methoxymethyl)phenol
Molecular formula: C16H26O2
Molecular weight: 250.38

Names & synonyms

2,6-Di-tert-butyl-4-(methoxymethyl)phenolPhenol, 2,6-bis(1,1-dimethylethyl)-4-(methoxymethyl)-RefChem:445263201-787-587-97-8Ethyl 7622,6-Di-tert-butyl-4-methoxymethylphenolIonol 4Ethyl Antioxidant 762Agidol 422,6-ditert-butyl-4-(methoxymethyl)phenolNSC 39711

Show more names

Nsc39711DTBHB-MeIonox 220 precursor4-(Methoxymethyl)-2,6-di(tert-butyl)phenol(3,5-Di-tert-butyl-4-hydroxybenzyl)methyl ether

PHENOL, 2,6-DI-tert-BUTYL-4-METHOXYMETHYL-Methyl ether of 3,5-di-tert-butyl-4-hydroxybenzenep-Cresol, 2,6-di-tert-butyl-alpha-methoxy-AL3G335FLPNSC-397112,6-di-t-butyl-4-methoxymethylphenolp-Cresol, 2,6-di-tert-butyl-.alpha.-methoxy-EINECS 201-787-5

Database identifiers

CAS: 87-97-8
PubChem CID: 6911
DTXSID: DTXSID40236043
ChEMBL: CHEMBL389894
UNII: AL3G335FLP
EC Number: 201-787-5
Nikkaji: J50.127A

Properties

Computed structural properties

XLogP: 4.6
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 235

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 101 °C · 101 °C
Boiling point: 353.51 °C · 353.51°C (rough estimate)
Density: 0.9781 · 0.9781 (rough estimate)
refractive index: 1.6 · 1.6000 (estimate)
pka: 11.17 · 11.17±0.70(Predicted)
EWG's Food Scores: 1 · 1
FDA UNII: 3 G335FLP · AL3G335FLP
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 413 · H413-H335-H315-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationPhenol, 2,6-bis(1,1-dimethylethyl)-4-(methoxymethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H413-H335-H315-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362