Phenol, 4-(1,1-dimethylethyl)-2,5-dimethyl-

HCID 87249CAS 17696-37-6

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1cc(C(C)(C)C)c(C)cc1O
InChIKey: ZSPDNAYHQYQUPC-UHFFFAOYSA-N
Molecular formula: C12H18O
Average molar mass: 178.27 g/mol
Monoisotopic mass: 178.1357652

Names & identifiers

Preferred name: Phenol, 4-(1,1-dimethylethyl)-2,5-dimethyl-
IUPAC: 4-tert-butyl-2,5-dimethylphenol
English name: 4-tert-butyl-2,5-xylenol
Molecular formula: C12H18O
Molecular weight: 178.27

Names & synonyms

17696-37-6Phenol, 4-(1,1-dimethylethyl)-2,5-dimethyl-4-tert-Butyl-2,5-xylenol4-(1,1-Dimethylethyl)-2,5-dimethylphenolEINECS 241-696-8DTXSID5066247RefChem:861198DTXCID8035633241-696-84-tert-butyl-2,5-dimethylphenol4-(tert-Butyl)-2,5-dimethylphenolMFCD24713532

Show more names

Oxymetazoline Impurity 122,5-Dimethyl-4-tert-butylphenol4-(1,1-dimethylethyl)-2,5-dimethyl-pheno4-(1,1-dimethylethyl)-2,5-dimethyl-phenol

2,5-dimethyl-4-(1,1-dimethylethyl)-phenol4-t-Butyl-2,5-xylenol2,5-dimethyl-4-t-butylphenolPQ5T58P9K8SCHEMBL1245497SCHEMBL298726964-tert-butyl-2,5-dimethyl-phenolSAA69637

Database identifiers

CAS: 17696-37-6
PubChem CID: 87249
DTXSID: DTXSID5066247
UNII: PQ5T58P9K8
EC Number: 241-696-8
Nikkaji: J287.126B

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 168

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 71.2 °C · 71.2°C
Boiling point: 260.36 °C · 260.36°C (estimate)
Density: 0.939 · 0.9390
refractive index: 1.5311 · 1.5311
EPA Substance Registry System: 4 · Phenol, 4-(1,1-dimethylethyl)-2,5-dimethyl- (17696-37-6)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H319-H315-H302
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501
RIDADR: 2927 · 2927
TSCA: TSCA listed
HazardClass: 6.1 · 6.1(a)
PackingGroup: I

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 96.4% (27 of 28) of all reports.

Not Classified

Aggregated GHS information provided per 28 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Chemical: Phenol, 4-(1,1-dimethylethyl)-2,5-dimethyl-

Phenol, 4-(1,1-dimethylethyl)-2,5-dimethyl-: 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 CategoriesNot Classified

Safety data

tsca: TSCA listed
ridadr: 2927
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: 6.1(a)
packing_group: I
Hazard statements: H335-H319-H315-H302
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501