3,5-Bis(tert-butyl)benzoic acid

HCID 85339CAS 16225-26-6

Substructure search Find similar structures

Basic information

Standard SMILES: CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1
InChIKey: NCTSLPBQVXUAHR-UHFFFAOYSA-N
Molecular formula: C15H22O2
Average molar mass: 234.33 g/mol
Monoisotopic mass: 234.16197994

Names & identifiers

Preferred name: 3,5-Bis(tert-butyl)benzoic acid
IUPAC: 3,5-ditert-butylbenzoic acid
English name: 3,5-Di-tert-butylbenzoic acid
Molecular formula: C15H22O2
Molecular weight: 234.33

Names & synonyms

16225-26-63,5-Bis(tert-butyl)benzoic acidDTXSID20167341EINECS 240-350-3RefChem:486540DTXCID2089832240-350-33,5-Di-tert-butylbenzoic acid3,5-ditert-butylbenzoic acidBenzoic acid, 3,5-bis(1,1-dimethylethyl)-3,5-Ditertbutylbenzoic acid3,5-Di-t-butylbenzoic acid

Show more names

DibutylbenzoicacidRARECHEM AL BE 05603,5-Di-tert-butylbenzoicAcid>3,5-Di-tert-butylbenzoic acid 99%3,5-Di-tert-butylbenzoic acid, 99%,

MFCD000827273,5-Di-tert-butylbenzoicacid3,5-di-tert-butyl benzoic acidDS-15045F9995-0424AM83998FT-06011205-Di-tert-butylbenzoic acid

Database identifiers

CAS: 16225-26-6
PubChem CID: 85339
DTXSID: DTXSID20167341
EC Number: 240-350-3
Nikkaji: J47.067H

Properties

Computed structural properties

XLogP: 4.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 258

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point: 173 · 173-175 °C(lit.)
Boiling point: 361.43 °C · 361.43°C (estimate)
Density: 0.9725 · 0.9725 (estimate)
refractive index: 1.5283 · 1.5283 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Powder or Crystalline Powder
pka: 4.4 · 4.40±0.10(Predicted)
color: White to off-white
Water Solubility: Insoluble in water.
BRN: 981248 · 981248
InChI: InChI=1S/C15H22O2/c1-14(2,3)11-7-10(13(16)17)8-12(9-11)15(4,5)6/h7-9H,1-6H3,(H,16,17)
InChIKey: NCTSLPBQVXUAHR-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C(C)(C)C)=CC(C(C)(C)C)=C1
CAS DataBase Reference: 16225 · 16225-26-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22
Safety Statements: 36 · 36
WGK Germany: 3 · 3
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (91.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (91.1%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29163990
risk_code: 20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 36
Storage Class: 11 - Combustible Solids
Hazard statements: H302+H312+H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312