2,5-Di-tert-butylphenol

HCID 79983

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Basic information

CAS: 5875-45-6
Standard SMILES: CC(C)(C)c1ccc(C(C)(C)C)c(O)c1
InChIKey: KDBZVULQVCUNNA-UHFFFAOYSA-N
Molecular formula: C14H22O
Average molar mass: 206.32 g/mol
Monoisotopic mass: 206.16706532

Overview

2,5-di-tert-butylphenol is a member of the class of phenols that is phenol substituted by tert-butyl groups at position 2 and 5. It has a role as a mammalian metabolite and a plant metabolite. It is a member of phenols and an alkylbenzene.

Names & identifiers

Preferred name: 2,5-Di-tert-butylphenol
IUPAC: 2,5-ditert-butylphenol
English name: 2,5-Di-tert-butylphenol
Molecular formula: C14H22O
Molecular weight: 206.32

Names & synonyms

2,5-Di-tert-butylphenol2,5-ditert-butylphenol2,5-bis(1,1-Dimethylethyl)phenolPhenol, 2,5-bis(1,1-dimethylethyl)-Phenol, 2,5-di-tert-butyl-UNII-R9R0A277K1R9R0A277K13,6-di-tert-butylphenolEINECS 227-543-8NSC 68767NSC-68767DTXSID0064046

Show more names

DI-TERT-BUTYLPHENOLPhenol, 2,5-bis(1,1-dimethylethylButylhydroxyanisole Impurity 9Phenol, 2,5-di-tert-butyl- (8ci)2,5-bis(1,1-dimethylethyl)-pheno2,5-bis(1,1-dimethylethyl)-Phenol

CHEBI:1438592,5-DI-TERT-BUTYLHYDROXYBENZENERefChem:82743DTXCID4042468Phenol, 2,5-di-tert-butyl-(8CI)227-543-8KDBZVULQVCUNNA-UHFFFAOYSA-N5875-45-6

Database identifiers

CAS: 5875-45-6
PubChem CID: 79983
DTXSID: DTXSID0064046
ChEMBL: CHEMBL1795399

Properties

Computed structural properties

XLogP: 4.9
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 206

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 141.1 · 141.1-142.2 °C
Boiling point: 283.4 · 283.4±9.0 °C(Predicted)
Density: 0.932 · 0.932±0.06 g/cm3(Predicted)
pka: 11.46 · 11.46±0.10(Predicted)
InChI: InChI=1S/C14H22O/c1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6/h7-9,15H,1-6H3
InChIKey: KDBZVULQVCUNNA-UHFFFAOYSA-N
SMILES: C1(O)=CC(C(C)(C)C)=CC=C1C(C)(C)C
FDA UNII: 9 R0A277K1 · R9R0A277K1
EPA Substance Registry System: 2 · Phenol, 2,5-bis(1,1-dimethylethyl)- (5875-45-6)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H413-H335-H319

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

Hazard information

Regulatory InformationChemical: Phenol, 2,5-bis(1,1-dimethylethyl)-

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

tsca: TSCA listed
ridadr: 3077
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: 9
packing_group: III
Hazard statements: H315-H413-H335-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPhenol, 2,5-bis(1,1-dimethylethyl)-: ACTIVE

Upstream & downstream products

Downstream products

4-Ethylresorcinol

Suppliers16 total

Hangzhou Collab Medicine Co.,Ltd.+86-15936229464 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]

江苏南创化学与生命健康研究院有限公司15720605021 · [email protected]

珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]

Related reactions

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Compound notes

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