2,4,6-Tris(1-methylethyl)benzoic acid

HCID 96214

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Basic information

CAS: 49623-71-4
Standard SMILES: CC(C)c1cc(C(C)C)c(C(=O)O)c(C(C)C)c1
InChIKey: ULVHAZFBJJXIDO-UHFFFAOYSA-N
Molecular formula: C16H24O2
Average molar mass: 248.36 g/mol
Monoisotopic mass: 248.17763001

Names & identifiers

Preferred name: 2,4,6-Tris(1-methylethyl)benzoic acid
IUPAC: 2,4,6-tri(propan-2-yl)benzoic acid
English name: 2,4,6-Triisopropylbenzoic acid
Molecular formula: C16H24O2
Molecular weight: 248.36

Names & synonyms

2,4,6-Triisopropylbenzoic acid49623-71-42,4,6-Tris(1-methylethyl)benzoic acidNSC-60075TNH9CR5Y5HDTXSID50197939RefChem:1059655DTXCID60120430256-400-22,4,6-tri(propan-2-yl)benzoic acid2,4,6-Triisopropyl benzoic acidMFCD00015031

Show more names

LABOTEST-BB LT004541682,4,6-Triisopropyl benzoic acid-97%2,4,6-trisopropylbenzenemacetic acid2,4,6-Triisopropylbenzoic acid, 98+%N-[(Z)-(2-bromo-1-phenylethylidene)amino]-2,4-dinitroaniline

2,4,6-tris(propan-2-yl)benzoic acidBenzoic acid, 2,4,6-tris(1-methylethyl)-CHEMBL34009052,4,6-tris(methylethyl)benzoic acidNSC60075EINECS 256-400-22,4,6-TriisopropylbenzoicSCHEMBL446680

Database identifiers

CAS: 49623-71-4
PubChem CID: 96214
DTXSID: DTXSID50197939
ChEMBL: CHEMBL3400905
UNII: TNH9CR5Y5H
EC Number: 256-400-2
Nikkaji: J319.991F

Properties

Computed structural properties

XLogP: 4.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 18
Formal charge: 0
Complexity: 263

Experimental & physicochemical properties

LogP4.05

Physicochemical properties

Melting point: 184 · 184-187°C
Boiling point: 318.7 · 318.7±41.0 °C(Predicted)
Density: 0.984 · 0.984±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 3.23 · 3.23±0.10(Predicted)
Appearance: White to off-white Solid
Water Solubility: Slightly soluble in water.
BRN: 2372331 · 2372331
InChI: InChI=1S/C16H24O2/c1-9(2)12-7-13(10(3)4)15(16(17)18)14(8-12)11(5)6/h7-11H,1-6H3,(H,17,18)
InChIKey: ULVHAZFBJJXIDO-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(C(C)C)C=C(C(C)C)C=C1C(C)C
CAS DataBase Reference: 49623 · 49623-71-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications

Uses2,4,6-Triisopropylbenzoic acid is a hindered acid intermediate compound in organic synthesis.

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Related reactions

2 records

New reaction record

HRID 529863As productuspto-grants-2016_05

HRID 529864As reactantuspto-grants-2016_05

Compound notes

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