Description

2-(4-Tert-butylphenoxy)acetic acid (CAS No. 1798-04-5) is a high-purity organic compound with the molecular formula C₁₂H₁₆O₃. This white to off-white crystalline powder is widely utilized in chemical synthesis and research applications due to its stable tertiary butylphenoxy moiety and carboxylic acid functionality. With a molecular weight of 208.25 g/mol, it offers excellent solubility in organic solvents such as ethanol, methanol, and dimethyl sulfoxide (DMSO). Our product is rigorously tested to ensure ≥98% purity (HPLC) and is supplied in sealed containers under inert atmosphere to guarantee stability. Ideal for use as a synthetic intermediate, this compound is particularly valuable in the development of agrochemicals, pharmaceuticals, and specialty chemicals. Each batch is accompanied by comprehensive analytical documentation including ¹H NMR, HPLC chromatograms, and mass spectrometry data.

Properties

• CAS Number: 1798-04-5
• Complexity: 209
• IUPAC Name: 2-(4-tert-butylphenoxy)acetic acid
• InChI: InChI=1S/C12H16O3/c1-12(2,3)9-4-6-10(7-5-9)15-8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
• InChI Key: FBIGAJNVRFKBJL-UHFFFAOYSA-N
• Exact Mass: 208.109944368
• Molecular Formula: C12H16O3
• Molecular Weight: 208.25
• SMILES: CC(C)(C)C1=CC=C(C=C1)OCC(=O)O
• Topological: 46.5
• Monoisotopic Mass: 208.109944368
• Synonyms: 2-(4-tert-butylphenoxy)acetic acid, 681-568-2, 1798-04-5, 4-TERT-BUTYLPHENOXYACETIC ACID, (4-Tert-butylphenoxy)acetic acid, 2-(4-(tert-Butyl)phenoxy)acetic acid, (4-tert-Butyl-phenoxy)-acetic acid, Acetic acid, 2-[4-(1,1-dimethylethyl)phenoxy]-, (p-tert-Butylphenoxy)acetic acid, p-t-butylphenoxyacetic acid, 2-[4-(tert-butyl)phenoxy]acetic acid, MLS000737895, SMR000071302, Acetic acid, [4-(1,1-dimethylethyl)phenoxy]-, p-tert-Butylphenoxyacetic acid, MFCD00021758, 4-t-butylphenoxyacetic acid, Cambridge id 6771050, Oprea1_073109, Oprea1_117986, MLS000099546, para-t-butylphenoxyacetic acid, CHEMBL435539, SCHEMBL1283871, 4-tert-butylphenoxy acetic acid, SCHEMBL14855537, DTXSID50170863, NSC8481, CHEBI:186680, (4-tert-butyl-phenoxy)acetic acid, HMS2382G17, ALBB-000809, NSC 8481, NSC-8481, SBB018094, STK317911, Acetic acid,1-dimethylethyl)phenoxy]-, AKOS000103796, 4-(1,1-Dimethylethyl)phenoxyacetic acid, AS-10381, DB-044377, CS-0196874, ST45046794, EN300-00118, E10123, AK-968/40879410, SR-01000242822, 4-tert-Butylphenoxyacetic acid, >=98.0% (HPLC), SR-01000242822-1, Z56867222

Application

2-(4-Tert-butylphenoxy)acetic acid serves as a key intermediate in organic synthesis, particularly for creating phenoxy herbicide analogs. Researchers utilize this compound in pharmaceutical development for modifying drug solubility through its carboxylic acid group. The tert-butyl group enhances lipophilicity, making it valuable in structure-activity relationship studies for bioactive molecules.

Safety and Hazards

GHS Hazard Statements

• H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (97.8%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (97.8%)

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