Mono(1-methylheptyl) phthalate

Base Information

• Chemical Name: Mono(1-methylheptyl) phthalate
• CAS No.: 68296-97-9
• Deprecated CAS: 21395-09-5
• Molecular Formula: C16H22O4
• Molecular Weight: 278.348
• European Community (EC) Number: 269-536-2,621-736-4
• NSC Number: 524615
• DSSTox Substance ID: DTXSID60887314
• ChEMBL ID: CHEMBL1452262
• Mol file: 68296-97-9.mol

Synonyms:2-octan-2-yloxycarbonylbenzoic acid;21395-09-5;(+/-)-Mono-2-octyl phthalate;68296-97-9;Mono(1-methylheptyl) phthalate;DL-2-Octyl phthalate;MLS000757214;EINECS 269-536-2;1,2-Benzenedicarboxylic acid, 1-(1-methylheptyl) ester;phthalic acid mono-(1-methyl-heptyl) ester;1,2-Benzenedicarboxylic acid, mono(1-methylheptyl) ester;NSC524615;(+)-MONO(2-OCTYL) PHTHALATE;Maybridge1_005779;DivK1c_002067;SCHEMBL3782139;CHEMBL1452262;(1)-2-Octyl hydrogen phthalate;HMS557O15;DTXSID60887314;(+-)-2-octyl hydrogen phthalate;AKOS001483096;CCG-249349;NSC 524615;NSC-524615;1-METHYLHEPTYL 2-CARBOXYBENZOATE;2-(1-methylheptoxycarbonyl)benzoic acid;CDS1_001027;NCGC00246829-01;2-((octan-2-yloxy)carbonyl)benzoic acid;SMR000529045;2-[octan-2-yloxy(oxo)methyl]benzoic acid;FT-0604477;2-{[(1-methylheptyl)oxy]carbonyl}benzoic acid;A815307;SR-01000388950;SR-01000388950-1;BRD-A51016824-001-07-0;1,2-Benzenedicarboxylic acid, mono(1-methylheptyl) ester, (.+.)-;1,2-Benzenedicarboxylic acid, mono(1-methylheptyl) ester, (.+/-.)-

Chemical Property of Mono(1-methylheptyl) phthalate

Chemical Property:

• Boiling Point: 408.9°Cat760mmHg
• Flash Point: 144.1°C
• Density: 1.088g/cm³
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 278.15180918
• Heavy Atom Count: 20
• Complexity: 314

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(C)OC(=O)C1=CC=CC=C1C(=O)O

Technology Process of Mono(1-methylheptyl) phthalate

There total 4 articles about Mono(1-methylheptyl) 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: 92.2%

phthalic anhydride (85-44-9) + rac-octan-2-ol (4128-31-8,113301-48-7,4128-32-9) → Mono(1-methylheptyl)phthalate (68296-97-9)

Guidance literature:

at 110 - 115 ℃; for 12h;

DOI:10.1080/00397919508012667

Reference yield:

→ Mono(1-methylheptyl)phthalate (68296-97-9)

Guidance literature:

With acetone; levorotatory phthalic acid mono-; man fuehrt die l-Komponente in das l-Cinchonidinsalz ueber und zerlegt dieses mit verd. Salzsaeure;

Reference yield:

phthalic anhydride (85-44-9) → Mono(1-methylheptyl)phthalate (68296-97-9)

Guidance literature:

at 110 - 120 ℃; inactive phthalic acid mono-;

upstream raw materials:

phthalic anhydride

rac-octan-2-ol

Downstream raw materials:

2-{[(S)-octan-7-yloxy]carbonyl}benzoic acid

(R)-2-octyl hydrogen phthalate

Refernces