3,5-Bis(1,1-dimethylethyl)benzoic acid

C₁₅H₂₂O₂CAS 16225-26-6234.34 g/mol

Open in Covalent MOL file

Carboxylic acid

Properties

Molecular formula: C₁₅H₂₂O₂
Molar mass: 234.34 g/mol
Exact mass: 234.1620 Da
Melting point: 172.6–173 °C
logP: 3.98Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Identifiers

CAS number

16225-26-6

SMILES

CC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1

InChIKey

NCTSLPBQVXUAHR-UHFFFAOYSA-N

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

Benzoic acid, 3,5-bis(1,1-dimethylethyl)-
Benzoic acid, 3,5-di-tert-butyl-
3,5-Di-tert-butylbenzoic acid
3,5-Ditert-butylbenzoic acid

Work with 3,5-Bis(1,1-dimethylethyl)benzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-tert-Butylisophthalic acid2359-09-392 % similar Para-tert-butylbenzoic acid98-73-766 % similar 3,5-Bis(trifluoromethyl)benzoic acid725-89-360 % similar 3,5-Di-tert-butyl-4-hydroxybenzoic acid1421-49-459 % similar Trimesic acid554-95-056 % similar 3,5-Bis(1,1-dimethylethyl)-2-hydroxybenzoic acid19715-19-653 % similar 1,3,5-Tri-tert-butylbenzene1460-02-250 % similar 3,5-Dimethylbenzoic acid499-06-950 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3,5-Di-tert-butyl-4-hydroxybenzaldehyde1620-98-0 2-Methyl-2-adamantyl methacrylate177080-67-0 Curcumenol19431-84-6 4-(Octyloxy)benzaldehyde24083-13-4 Valerenic acid3569-10-6 4-Octylbenzoic acid3575-31-3 3,5-Di-tert-butylsalicylaldehyde37942-07-7 4-Methylphenyl octanoate59558-23-5

Elsewhere

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