Isopropyl 3,4,5-trihydroxybenzoate

Base Information

• Chemical Name: Isopropyl 3,4,5-trihydroxybenzoate
• CAS No.: 1138-60-9
• Molecular Formula: C10H12 O5
• Molecular Weight: 212.202
• Hs Code.: 2918290000
• European Community (EC) Number: 214-515-5
• NSC Number: 727430,133457
• UNII: 5O3N4U82G7
• DSSTox Substance ID: DTXSID00150554
• Nikkaji Number: J203.390I
• Wikidata: Q27262620
• Mol file: 1138-60-9.mol

Synonyms:Isopropyl 3,4,5-trihydroxybenzoate;1138-60-9;Isopropylgallate;isopropyl gallate;propan-2-yl 3,4,5-trihydroxybenzoate;UNII-5O3N4U82G7;5O3N4U82G7;EINECS 214-515-5;NSC-133457;Benzoic acid, 3,4,5-trihydroxy-, 1-methylethyl ester;isopropylgallat;NSC133457;GALLATE, ISOPROPYL;CBMicro_011249;Oprea1_182912;SCHEMBL276309;DTXSID00150554;SMSF0004173;GALLIC ACID, ISOPROPYL ESTER;BBL001134;MFCD00016424;NSC727430;STK366528;AKOS005443078;CB14346;NSC 133457;NSC-727430;VS-00818;BIM-0011224.P001;CS-0329560;FT-0626595;3,4,5-Trihydroxybenzoic acid 1-methylethyl ester;Q27262620

Chemical Property of Isopropyl 3,4,5-trihydroxybenzoate

Chemical Property:

• Vapor Pressure: 2.47E-08mmHg at 25°C
• Melting Point: 123-124.5 °C
• Boiling Point: 439.5°Cat760mmHg
• PKA: 8.11±0.25(Predicted)
• Flash Point: 177.4°C
• PSA: 86.99000
• Density: 1.36g/cm³
• LogP: 1.36860
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 212.06847348
• Heavy Atom Count: 15
• Complexity: 216

Purity/Quality:

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

Isopropylgallate ^*data from reagent suppliers

Safty Information:

• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36:Wear suitable prot

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)OC(=O)C1=CC(=C(C(=C1)O)O)O

Technology Process of Isopropyl 3,4,5-trihydroxybenzoate

There total 3 articles about Isopropyl 3,4,5-trihydroxybenzoate 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: 94.0%

3,4,5-trihydroxybenzoic acid (149-91-7) + isopropyl alcohol (67-63-0,8013-70-5) → isopropyl 3,4,5-trihydroxybenzoate (1138-60-9)

Guidance literature:

With brominated modified sulfonic acid resin; at 85 ℃; for 7h;

Reference yield: 89.0%

→ isopropyl 3,4,5-trihydroxybenzoate (1138-60-9)

Guidance literature:

With sulfuric acid; for 12h; Reflux;

Reference yield:

3,4,5-trihydroxybenzoic acid (149-91-7) → isopropyl 3,4,5-trihydroxybenzoate (1138-60-9)

Guidance literature:

Erhitzen auf Siedetemperatur;

upstream raw materials:

3,4,5-trihydroxybenzoic acid

isopropyl alcohol

Downstream raw materials:

3,4,5-trihydroxybenzoic acid hydrazide

Octyl gallate