Methyl benzoate-carbonyl-13C

Base Information

• Chemical Name: Methyl benzoate-carbonyl-13C
• CAS No.: 36712-21-7
• Molecular Formula: C8H8 O2
• Molecular Weight: 137.139
• European Community (EC) Number: 686-144-0
• DSSTox Substance ID: DTXSID50480757
• Wikidata: Q82315814
• Mol file: 36712-21-7.mol

Synonyms:36712-21-7;CID 12214121;SCHEMBL1332323;Methyl (alpha-~13~C)benzoate;DTXSID50480757;METHYL BENZOATE-CARBONYL-13C;Methyl benzoate-alpha-13C, 99 atom % 13C

Chemical Property of Methyl benzoate-carbonyl-13C

Chemical Property:

• Melting Point: −12 °C(lit.)
• Refractive Index: n20/D 1.517(lit.)
• Boiling Point: 198-199 °C(lit.)
• Flash Point: 181 °F
• PSA: 26.30000
• Density: 1.102 g/mL at 25 °C
• LogP: 1.47320
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 137.055784329
• Heavy Atom Count: 10
• Complexity: 114

Purity/Quality:

METHYL BENZOATE-ALPHA-13C 95.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-42/43
• Safety Statements: 26-27-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)C1=CC=CC=C1
• Isomeric SMILES: CO[13C](=O)C1=CC=CC=C1

Technology Process of Methyl benzoate-carbonyl-13C

There total 3 articles about Methyl benzoate-carbonyl-13C 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: 97.0%

diazomethane (186581-53-3,908094-01-9,334-88-3) + 1-(13C)benzoic acid (3880-99-7) → methyl [carboxyl-13C]benzoate (36712-21-7)

Guidance literature:

In methanol; diethyl ether; water;

Reference yield: 90.0%

methanol (67-56-1) + 1-(13C)benzoic acid (3880-99-7) → methyl [carboxyl-13C]benzoate (36712-21-7)

Guidance literature:

With methanesulfonic acid; for 5h; Heating;

DOI:10.1021/jo970683+

Reference yield:

→ methyl [carboxyl-13C]benzoate (36712-21-7)

Guidance literature:

DOI:10.1248/cpb.26.1009

upstream raw materials:

diazomethane

1-(13C)benzoic acid

methanol

Downstream raw materials:

[α-13C]-benzyl alcohol

<α-¹³C>Benzylchlorid

<2-¹³C>Phenylthioessigsaeure-O-<2-(2-hydroxyethoxy)ethylester>

Phenyl-<2-¹³C>acetaldehyd

Refernces

• 1、 Blake, M. R.,Garnett, J. L.,Gregor, I. K.,Wild, S. B.. "Studies in Negative Ion Mass Spestrometry. XIV.- Electron Attachment Reactions of a Series of η6-Arenetricarbonylchromium(O) Complexes". . p. 369 - 375. Retrieved 1980.
• 2、 Degani, Iacopo,Dughera, Stefano,Fochi, Rita,Gazzetto, Sonia. "Isomerization of Trimethyl α-Keto Trithioorthocarboxylates into α,α-Bis(methylthio) Thiolcarboxylates. A New Rearrangement of Synthetic Interest". . p. 7228 - 7233. Retrieved 2007/10/03.