4-(1,1-Dimethylethyl)-3-methoxybenzoic acid

C₁₂H₁₆O₃CAS 79822-46-1208.26 g/mol

Open in Covalent MOL file

Carboxylic acid Ether

Properties

Molecular formula: C₁₂H₁₆O₃
Molar mass: 208.26 g/mol
Exact mass: 208.1099 Da
Melting point: 150–151 °C
logP: 2.69Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Identifiers

CAS number

79822-46-1

SMILES

COc1cc(C(=O)O)ccc1C(C)(C)C

InChIKey

CSJQLIMNCLFPLZ-UHFFFAOYSA-N

InChI

InChI=1S/C12H16O3/c1-12(2,3)9-6-5-8(11(13)14)7-10(9)15-4/h5-7H,1-4H3,(H,13,14)

Weigh it out

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

Names and synonyms

6 names

Benzoic acid, 4-(1,1-dimethylethyl)-3-methoxy-
m-Anisic acid, 4-tert-butyl-
4-tert-Butyl-3-methoxybenzoic acid
3-Methoxy-4-t-butylbenzoic acid
3-Methoxy-4-tert-butyl-Benzoic acid
3-Methoxy-4-tert-butylbenzoicacid

Work with 4-(1,1-Dimethylethyl)-3-methoxybenzoic 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

Veratric acid93-07-267 % similar 3-Methoxy-4-methylbenzoic acid7151-68-062 % similar 4-Fluoro-3-methoxybenzoic acid82846-18-260 % similar 3-Bromo-4-methoxybenzoic acid99-58-160 % similar 4-Methoxy-3-(trifluoromethyl)benzoic acid213598-09-560 % similar 4-Methoxy-1,3-benzenedicarboxylic acid2206-43-159 % similar 3-Amino-4-methoxybenzoic acid2840-26-857 % similar Isovanillic acid645-08-957 % similar

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

Same formula

Phenoxyethyl isobutyrate103-60-6 Ethyl (S)-2-hydroxy-4-phenylbutyrate125639-64-7 4-(Pentyloxy)benzoic acid15872-41-0 2-[4-(1,1-Dimethylethyl)phenoxy]acetic acid1798-04-5 Amyl salicylate2050-08-0 Asarone2883-98-9 4-Butoxybenzeneacetic acid4547-57-3 Elemicin487-11-6

Elsewhere

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