3,5-Di-tert-butylphenol

HCID 70825

Notes Reactions

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Basic information

CAS: 1138-52-9
Standard SMILES: CC(C)(C)c1cc(O)cc(C(C)(C)C)c1
InChIKey: ZDWSNKPLZUXBPE-UHFFFAOYSA-N
Molecular formula: C14H22O
Average molar mass: 206.32 g/mol
Monoisotopic mass: 206.16706532

Overview

inhibits biofilm formation; structure in first source

Names & identifiers

Preferred name: 3,5-Di-tert-butylphenol
IUPAC: 3,5-ditert-butylphenol
English name: 3,5-Di-tert-butylphenol
Molecular formula: C14H22O
Molecular weight: 206.32

Names & synonyms

3,5-Di-tert-butylphenol1138-52-93,5-Di-t-butylphenolPhenol, 3,5-bis(1,1-dimethylethyl)-Phenol, 3,5-di-tert-butyl-F4SMH8G9W7NSC-68209DTXSID30615583,5-DTB compoundRefChem:486588DTXCID5033333214-513-4

Show more names

LABOTEST-BB LT00053483Phenol, 3,5-bis(t-butyl)3,5-bis(1,1-dimethylethyl)-phenoC12254800 3,5-Di-tert-butylphenol3,5-DI-TERT-BUTYLPHENOL 1138-52-9

3,5-ditert-butylphenolMFCD00008829C14H22OUNII-F4SMH8G9W73,5-bis(tert-butyl)phenolEINECS 214-513-4NSC 682093,5-BIS(1,1-DIMETHYLETHYL)PHENOL

Database identifiers

CAS: 1138-52-9
PubChem CID: 70825
DTXSID: DTXSID3061558
ChEMBL: CHEMBL321841
UNII: F4SMH8G9W7
EC Number: 214-513-4
Nikkaji: J149.799E

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: 184

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Phenols

SpringerMaterials PropertiesBoiling point

Endocrine DisruptorsPotential endocrine disrupting compound

Physical DescriptionSolid; [Matrix Scientific MSDS]

Physicochemical properties

Melting point: 87 · 87-89 °C(lit.)
Boiling point: 281.58 °C · 281.58°C (estimate)
Density: 0.9389 · 0.9389 (estimate)
refractive index: 1.5073 · 1.5073 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 10.21 · 10.21±0.10(Predicted)
color: Pale Brown to Light Brown
Stability: Stable. Incompatible with bases, acid chlorides, acid anhydrides, oxidizing agents, brass, steel, copper, copper alloys.
InChI: InChI=1S/C14H22O/c1-13(2,3)10-7-11(14(4,5)6)9-12(15)8-10/h7-9,15H,1-6H3
InChIKey: ZDWSNKPLZUXBPE-UHFFFAOYSA-N
SMILES: C1(O)=CC(C(C)(C)C)=CC(C(C)(C)C)=C1
LogP: 4.64 · 4.640
CAS DataBase Reference: 1138 · 1138-52-9(CAS DataBase Reference)
FDA UNII: 4 SMH8G9W7 · F4SMH8G9W7
EPA Substance Registry System: 3 · 3,5-Di-tert-butylphenol (1138-52-9)
UNSPSC Code: 12352103 · 12352103
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P305+P351+P338-P310
Hazard Codes: C
Risk Statements: 34 · 34-41
Safety Statements: 26 · 26-36/37/39-45
RIDADR: 3077 · 3077
TSCA: TSCA listed
HazardClass: 9 · 9
PackingGroup: III

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.3% (1 of 43) of reports.

Danger

H314 (93%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory.

Hazard information

Hazards SummaryCauses changes in liver weight in 7-day constant oral studies of rats; [RTECS] An irritant; [Matrix Scientific MSDS] See 2-tert-Butylphenol.

Hazard Classes and CategoriesSkin Corr. 1B (93%)

Safety data

tsca: TSCA listed
ridadr: 3077
risk_code: 34-41
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 9
packing_group: III
Hazard statements: H314
Precautionary statements: P280-P305+P351+P338-P310

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPhenol, 3,5-bis(1,1-dimethylethyl)-: ACTIVE

Applications

Uses3,5-Di-tert-butylphenol is an volatile organic compound with anti-biofilm and antifungal activities. 3,5-Di-tert-butylphenol induces accumulation of reactive oxygen species (ROS).