CAS 19715-19-6 3,5-Bis(1,1-dimethylethyl)-2-hydroxybenzoic acid (HCID 88208)

Overview

structure given in first source; RN given refers to parent cpd

Names & identifiers

Preferred name: 3,5-Bis(1,1-dimethylethyl)-2-hydroxybenzoic acid
IUPAC: 3,5-ditert-butyl-2-hydroxybenzoic acid
English name: 3,5-Bis-tert-butylsalicylic acid
Molecular formula: C15H22O3
Molecular weight: 250.33

Names & synonyms

19715-19-63,5-Bis-tert-butylsalicylic acid3,5-Di-tert-butylsalicylic acid3,5-bis(1,1-dimethylethyl)-2-hydroxybenzoic acid3PJC5F5D4TDTXSID2066519RefChem:4865903,5-DTBSADTXCID9036143243-246-63,5-Di-tert-butyl-2-hydroxybenzoic AcidBenzoic acid, 3,5-bis(1,1-dimethylethyl)-2-hydroxy-

Show more names

DTBS3,5-Di-Tert-ButylRARECHEM AL BE 04413,5-Bis-tert-butylsadibutylsalicylicacid3,5-DibutylsalicylicacidDi-tert-butylsalicylic acid

MFCD000590583,5-Ditertbutyl salicylic acid3,5-ditert-butyl-2-hydroxybenzoic acidCS-0154923Benzoic acid, 3,5-bis(1,1-dimethylethyl)hydroxy-3,5-di-t-butylsalicylic acid3,5-Bis-tert-butylsalicylicacid3,5-tert-Dibutyl salicylic acid

Database identifiers

CAS: 19715-19-6
PubChem CID: 88208
DTXSID: DTXSID2066519
UNII: 3PJC5F5D4T
EC Number: 243-246-6
Nikkaji: J71.708H

Properties

Computed structural properties

XLogP: 6.6
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 18
Formal charge: 0
Complexity: 309

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 157 · 157-162 °C (lit.)
Boiling point: 335.6 · 335.6±42.0 °C(Predicted)
Density: 1.07 · 1.070±0.06 g/cm3(Predicted)
Flash point: 179 °C · 179 °C
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Methanol
form: Powder
pka: 3.34 · 3.34±0.14(Predicted)
color: Off-white to beige
InChI: InChI=1S/C15H22O3/c1-14(2,3)9-7-10(13(17)18)12(16)11(8-9)15(4,5)6/h7-8,16H,1-6H3,(H,17,18)
InChIKey: ZWQBZEFLFSFEOS-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C(C)(C)C)=CC(C(C)(C)C)=C1O
CAS DataBase Reference: 19715 · 19715-19-6(CAS DataBase Reference)
EPA Substance Registry System: 3 · Benzoic acid, 3,5-bis(1,1-dimethylethyl)-2-hydroxy- (19715-19-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29182900 · 29182900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302: Harmful if swallowed [Warning Acute toxicity, oral]

Hazard information

Hazard Classes and Categories · 2 items

Acute Tox. 4 (97.6%)

Acute toxicity (Oral) - Category 4

Safety data

PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29182900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 3,5-bis(1,1-dimethylethyl)-2-hydroxy-: ACTIVE

Applications · 1 item

Uses3,5-Di-tert-butylsalicylic acid was used to study long wavelength fluorescence emission of 3,5-Di-tert-butylsalicylic acid in a variety of organic solvents. It was also used to catalyze the reaction between aldehydes and silyl ketene acetals.