Monobutyl phthalate

Base Information

• Chemical Name: Monobutyl phthalate
• CAS No.: 131-70-4
• Molecular Formula: C12H14 O4
• Molecular Weight: 222.241
• Hs Code.: 2918990090
• European Community (EC) Number: 205-036-2
• NSC Number: 8479
• UNII: ZI46LWZ45G
• DSSTox Substance ID: DTXSID4040002
• Nikkaji Number: J60.508E
• Wikipedia: Monobutyl_phthalate
• Wikidata: Q26841330
• Metabolomics Workbench ID: 42272
• ChEMBL ID: CHEMBL2447930
• Mol file: 131-70-4.mol

Synonyms:mono-n-butyl phthalate;monobutyl phthalate;monobutyl phthalate, cobalt (2+) salt;monobutyl phthalate, copper (2+) salt;monobutyl phthalate, manganese (2+) salt;monobutyl phthalate, potassium salt;monobutyl phthalate, sodium salt

Chemical Property of Monobutyl phthalate

Chemical Property:

• Melting Point: 73 °C
• Refractive Index: 1.4560 (estimate)
• Boiling Point: 363.5°Cat760mmHg
• PKA: 3.38±0.36(Predicted)
• Flash Point: 138.2°C
• PSA: 63.60000
• Density: 1.173g/cm³
• LogP: 2.34170
• Storage Temp.: Refrigerator
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 222.08920892
• Heavy Atom Count: 16
• Complexity: 249

Purity/Quality:

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

Monobutyl phthalate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): T
• Hazard Codes: T
• Statements: 61-62
• Safety Statements: 53-36/37-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC(=O)C1=CC=CC=C1C(=O)O
• Uses: Di-n-Butylphthalate (DBP) metabolite.

Technology Process of Monobutyl phthalate

There total 7 articles about Monobutyl phthalate 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: 93.0%

phthalic anhydride (85-44-9) + butan-1-ol (71-36-3) → phthalic acid monobutyl ester (131-70-4)

Guidance literature:

With 1-hydro-3-(3-sulfopropyl)-imidazolium 4-methyl-benzenesulfonate; at 60 ℃; Heating;

DOI:10.3184/030823409X417298

Reference yield: 92.0%

phthalic anhydride (85-44-9) + butan-1-ol (71-36-3) → Phthalic acid dibutyl ester (84-74-2) + phthalic acid monobutyl ester (131-70-4)

Guidance literature:

With nanosilica-supported hydroxyl-functionalized diacidic ionic liquid; In neat (no solvent); at 125 ℃; for 8h; Reagent/catalyst; Temperature; Catalytic behavior; Dean-Stark; Green chemistry;

DOI:10.1007/s12039-018-1454-z

Reference yield: 81.0%

Phthalic acid dibutyl ester (84-74-2) → phthalic acid monobutyl ester (131-70-4)

Guidance literature:

With potassium hydroxide; In water; dimethyl sulfoxide; at 0 ℃; for 10h; Solvent;

DOI:10.1016/j.tetlet.2017.12.061

upstream raw materials:

phthalic anhydride

butan-1-ol

titanium (IV) butoxide

Phthalic acid dibutyl ester

Downstream raw materials:

benzene-1,2-dicarboxylic acid

4,5-dihydro-4,4-dimethyl-2-phenoxazole

Phthalic acid dibutyl ester

butyl phthalamate

Refernces

• 1、 Scholz, Norbert. "Ecotoxicity and biodegradation of phthalate monoesters". . p. 921 - 926. Retrieved 2003.
• 2、 Larsen, Soren Thor,Hansen, Jitka Stilund,Thygesen, Peter,Begtrup, Mikael,Poulsen, Otto Melchior,Nielsen, Gunnar Damgard. "Adjuvant and immuno-suppressive effect of six monophthalates in a subcutaneous injection model with BALB/c mice". . p. 37 - 51. Retrieved 2001.
• 3、 Sarma, Babita,Bharali, Saurav,Das, Diganta Kumar. "Synthesis, crystal structure and Thermogravimetry of ortho-phthalic acid bridged coordination polymer of Copper(II)". . p. 899 - 904. Retrieved 2016.
• 4、 Shi, Jianjun,Niwayama, Satomi. "Practical selective monohydrolysis of bulky symmetric diesters". . p. 799 - 802. Retrieved 2018.
• 5、 Yassine, Hasna,Bouali, Jamila,Oumessaoud, Asmaa,Ourhzif, El Mahdi,Hamri, Salha,Hafid, Abderrafia,Khouili, Mostafa,Pujol, Maria Dolors. "Synthesis of New Dialkyl 2,2′-[Carbonyl bis (azanediyl)]dibenzoates via Curtius Rearrangement". . p. 1971 - 1979. Retrieved 2021/01/21.