CAS 489-01-0 2,6-Di-tert-butyl-4-methoxyphenol (HCID 10269)

Names & identifiers

Preferred name: 2,6-Di-tert-butyl-4-methoxyphenol
IUPAC: 2,6-ditert-butyl-4-methoxyphenol
English name: 2,6-DI-TERT-BUTYL-4-METHOXYPHENOL
Molecular formula: C15H24O2
Molecular weight: 236.35

Names & synonyms

2,6-DI-TERT-BUTYL-4-METHOXYPHENOL489-01-03,5-Di-tert-butyl-4-hydroxyanisoleTopanol 3542,6-ditert-butyl-4-methoxyphenol3,5-di-t-Butyl-4-hydroxyanisolePhenol, 2,6-bis(1,1-dimethylethyl)-4-methoxy-Phenol, 2,6-di-tert-butyl-4-methoxy-DTXSID8041379616072TMXYNSC-14451DTXCID6021379

Show more names

DTBHA[Oxidation inhibitor]Everolimus Impurity 463,5-DI-TERT-BUTYL-4-HYDROXYANISOL4-METHOXY-2-6-DI-TERT-BUTYLPHENOL2,6-di-tert-butyl-4-methoxy-pheno

RefChem:831033,5-DTBHA207-693-0MFCD00008824EINECS 207-693-02,6-bis(tert-butyl)-4-methoxyphenol2,6-di-t-butyl-4-methoxyphenol2,6-Bis(1,1-dimethylethyl)-4-methoxyphenol

Database identifiers

CAS: 489-01-0
PubChem CID: 10269
DTXSID: DTXSID8041379
ChEMBL: CHEMBL98253
ChEBI: CHEBI:183868
UNII: 616072TMXY
EC Number: 207-693-0
Nikkaji: J151.263C

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 29.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 223

Experimental & physicochemical properties

Kovats Retention Index1527

Collision Cross Section157.2 Å² [M]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID8041379]；160.4 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8041379]

Physicochemical properties

Melting point: 102 · 102-106 °C (lit.)
Boiling point: 135 · 135-140°C 10mm
Density: 0.9845 · 0.9845 (rough estimate)
refractive index: 1.5542 · 1.5542 (estimate)
Flash point: 135 · 135-140°C/10mm
storage temp.: 2 · 2-8°C, stored under nitrogen
solubility: soluble in Methanol
pka: 13.04 · 13.04±0.40(Predicted)
form: Liquid
color: Clear
BRN: 2052290 · 2052290
InChI: InChI=1S/C15H24O2/c1-14(2,3)11-8-10(17-7)9-12(13(11)16)15(4,5)6/h8-9,16H,1-7H3
InChIKey: SLUKQUGVTITNSY-UHFFFAOYSA-N
SMILES: C1(O)=C(C(C)(C)C)C=C(OC)C=C1C(C)(C)C
CAS DataBase Reference: 489 · 489-01-0(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 616072 TMXY · 616072TMXY
EPA Substance Registry System: 2 · 2,6-Di-tert-butyl-4-methoxyphenol (489-01-0)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 7785668 · SJ7785668
Hazard Note: Irritant
HS Code: 29095000 · 29095000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: SJ7785668
hs_code: 29095000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses2,6-Di-tert-butyl-4-methoxyphenol has been used to protect cosmetics, drugs and foods from oxidative degradation.

General Description2,6-Di-tert-butyl-4-methoxyphenol is a phenolic antioxidant. It participates in In(trifluoromethanesulfonate)3-catalyzed tandem reaction of ortho-alkynylarylimine with various nucleophiles.