o-Thymotic acid

Base Information

• Chemical Name: o-Thymotic acid
• CAS No.: 548-51-6
• Molecular Formula: C11H14 O3
• Molecular Weight: 194.23
• European Community (EC) Number: 208-949-4
• NSC Number: 76970,68360
• UNII: GF566F3K7L
• DSSTox Substance ID: DTXSID80203279
• Nikkaji Number: J6.447E
• Wikidata: Q27165372
• ChEMBL ID: CHEMBL1905986
• Mol file: 548-51-6.mol

Synonyms:2-thymotic acid;2-thymotic acid, monosodium salt;3-hydroxy-p-cymene-2-carboxylic acid;6-methyl-3-isopropyl-salicylic acid;o-thymotic acid

Chemical Property of o-Thymotic acid

Chemical Property:

• Vapor Pressure: 0.000174mmHg at 25°C
• Melting Point: 127-129 °C(lit.)
• Refractive Index: 1.5087 (estimate)
• Boiling Point: 316.3°Cat760mmHg
• PKA: 2.95±0.25(Predicted)
• Flash Point: 159.3°C
• PSA: 57.53000
• Density: 1.164g/cm³
• LogP: 2.52220
• Water Solubility.: >0.5g/L(temperature not stated)
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 194.094294304
• Heavy Atom Count: 14
• Complexity: 213

Purity/Quality:

98%,99%, ^*data from raw suppliers

2-Hydroxy-3-isopropyl-6-methylbenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=C(C=C1)C(C)C)O)C(=O)O
• Uses: 2-Hydroxy-3-isopropyl-6-methylbenzoic acid is suitable for nuclear reactor applications.

Technology Process of o-Thymotic acid

There total 14 articles about o-Thymotic acid which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 57.4%

Lithium; 3-isopropyl-2-methoxymethoxy-6-methyl-benzoate → 3-isopropyl-6-methylsalicylic acid (548-51-6)

Guidance literature:

With hydrogenchloride; toluene-4-sulfonic acid; In methanol; Ambient temperature;

DOI:10.1016/S0040-4020(01)90268-6

Reference yield:

thymol (89-83-8) → 3-isopropyl-6-methylsalicylic acid (548-51-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 91.6 percent / HCl / ethyl acetate / Ambient temperature

With hydrogenchloride; In ethyl acetate;

DOI:10.1016/S0040-4020(01)90268-6

Reference yield:

carbon dioxide (124-38-9,18923-20-1) + thymol (89-83-8) → 3-isopropyl-6-methylsalicylic acid (548-51-6)

Guidance literature:

With sodium; xylene;

upstream raw materials:

tetrachloromethane

thymol

carbon dioxide

thymol 2-tetrahydropyranyl ether

Downstream raw materials:

phthalimidomethyl thymoate

phenacyl thymoate

2-hydroxy-3-isopropyl-6-methyl-5-[(4-nitrophenyl)thio]benzoic acid

3-tert-butyl-2-hydroxy-5-[(4-nitrophenyl)thio]benzoic acid

Refernces

• 1、 Harris, Thomas D.,Oruganti, Subra R.,Davis, Lawrence M.,Keehn, Philip M.,Green, Bernard S.. "SUBSTITUENT MODIFICATION IN TRI-O-THYMOTIDE AND ITS EFFECTS ON HOST GEOMETRY AND GUEST ENCLATHRATION. 1. SYNTHESIS". . p. 1519 - 1540. Retrieved 2007/10/02.