CAS 2219-82-1 2-tert-Butyl-6-methylphenol (HCID 16678)

Names & identifiers

Preferred name: 2-tert-Butyl-6-methylphenol
IUPAC: 2-tert-butyl-6-methylphenol
English name: 2-tert-Butyl-6-methylphenol
Molecular formula: C11H16O
Molecular weight: 164.24

Names & synonyms

2-tert-Butyl-6-methylphenol2219-82-12-(tert-Butyl)-6-methylphenol6-tert-Butyl-o-cresol6-tert-Butyl-2-methylphenol2-tert-Butyl-6-methyl-phenolo-Cresol, 6-tert-butyl-Phenol, 2-(1,1-dimethylethyl)-6-methyl-2-Methyl-6-tert-butylphenolo-tert-Butyl-o-cresolPhenol, 2-tert-butyl-6-methyl-MFCD00002239

Show more names

Butylmethylphenol6-tert-Butyl-2-cresol6-T-BUTYL-2-METHYLPHENOL6-TERT-BUTYL ORTHO-CRESOL6-tert-Butyl-o-cresol >2-TERT-BUTYL-6-METHYLPHENOL

DTXSID4047468LT9E3VZD1C2-(1,1-dimethylethyl)-6-methylphenolCHEMBL29790NSC-784612-methyl-6-t-butylphenolNSC78461t-butylhydroxytoluene

Database identifiers

CAS: 2219-82-1
PubChem CID: 16678
DTXSID: DTXSID4047468
ChEMBL: CHEMBL29790
UNII: LT9E3VZD1C
EC Number: 218-734-7
Nikkaji: J79.089C

Properties

Computed structural properties

XLogP: 3.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 146

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Phenols

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

FragrancesFragrance Ingredient (Phenol, 2-(1,1-dimethylethyl)-6-methyl-) -> IFRA transparency List

Physical DescriptionYellow crystalline solid; mp = 24-27 deg C; [Sigma-Aldrich MSDS]

Collision Cross Section138.2 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID4047468]

Physicochemical properties

Melting point: 24 · 24-27 °C (lit.)
Boiling point: 230 °C · 230 °C (lit.)
Density: 0.967 g/mL · 0.967 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.519(lit.)
Flash point: 225 °F · 225 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Water Solubility: Insoluble in water
form: powder to lump to clear liquid
pka: 11.69 · 11.69±0.10(Predicted)
color: White or Colorles to Yellow to Orange
Odor: 100 % · at 100.00 %. cresol phenolic leather medicinal
Odor Type: leathery
BRN: 1862362 · 1862362
InChI: 1S/C11H16O/c1-8-6-5-7-9(10(8)12)11(2,3)4/h5-7,12H,1-4H3
InChIKey: BKZXZGWHTRCFPX-UHFFFAOYSA-N
SMILES: Cc1cccc(c1O)C(C)(C)C
LogP: 3.773 · 3.773 (est)
CAS DataBase Reference: 2219 · 2219-82-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 9 E3VZD1C · LT9E3VZD1C
NIST Chemistry Reference: 2 · Phenol, 2-(1,1-dimethylethyl)-6-methyl-(2219-82-1)
EPA Substance Registry System: 2 · Phenol, 2-(1,1-dimethylethyl)-6-methyl- (2219-82-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34-37
Safety Statements: 26 · 26-28-36/37/39-45
RIDADR: 2430 · UN 2430 8/PG 1
WGK Germany: 3 · 3
RTECS: 1578200 · SK1578200
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29071990 · 29071990
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 134 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: Phenol, 2-(1,1-dimethylethyl)-6-methyl-

Status: Active Update: 24-05-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/21018

Hazards SummaryIntravenous LD50 (mouse) = 120 mg/kg; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract; [Sigma-Aldrich MSDS] See Phenol.

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Toxicology

Adverse EffectsDermatotoxin - Skin burns.

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
tsca: TSCA listed
rtecs: SK1578200
ridadr: UN 2430 8/PG 1
hs_code: 29071990
risk_code: 34-37
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-28-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
REACH Registrations: Active
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363