Ethyl-1-13C-benzene

Base Information

• Chemical Name: Ethyl-1-13C-benzene
• CAS No.: 287399-32-0
• Molecular Formula: C8H10
• Molecular Weight: 107.156
• European Community (EC) Number: 663-592-5
• DSSTox Substance ID: DTXSID40584334
• Nikkaji Number: J847.519I
• Wikidata: Q82475980
• Mol file: 287399-32-0.mol

Synonyms:Ethyl-1-13C-benzene;287399-32-0;(113C)ethylbenzene;ETHYL-1-13C-BENZENE 99 ATOM % 13C;(1-~13~C)Ethylbenzene;DTXSID40584334;Ethyl-1-13C-benzene, 99 atom % 13C;D98792;J-017239

Chemical Property of Ethyl-1-13C-benzene

Chemical Property:

• Boiling Point: 136 °C(lit.)
• Flash Point: 22 °C
• PSA: 0.00000
• Density: 0.875 g/mL at 25 °C
• LogP: 2.24900
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 1
• Exact Mass: 107.081605154
• Heavy Atom Count: 8
• Complexity: 51.1

Purity/Quality:

99% by CP; 99% atom 13C ^*data from raw suppliers

Ethyl-1-13C-benzene 99 atom % ^*data from reagent suppliers

Safty Information:

• Hazard Codes: F,Xn
• Statements: 11-20
• Safety Statements: 16-24/25-29

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CC=CC=C1
• Isomeric SMILES: C[13CH2]C1=CC=CC=C1
• Uses: Ethyl-alpha-13C-benzene (CAS# 287399-32-0) is a useful isotopically labeled research compound.

Technology Process of Ethyl-1-13C-benzene

There total 2 articles about Ethyl-1-13C-benzene 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: 26.5%

p-ethyl(α-13C)toluene → ethyl[α-(13C)]benzene (287399-32-0) + ethylbenzene 8-13C (158507-69-8) + [α-13C]toluene (6933-23-9) + <1-(13)C>methyl-4-methylbenzene (117880-01-0) + <α-13C>styrene (31124-35-3) + -p-methyl styrene

Guidance literature:

at 930 ℃; under 0.1 Torr; Product distribution; Mechanism; detected by 13C nmr;

DOI:10.1021/ja00236a038

Reference yield:

→ ethyl[α-(13C)]benzene (287399-32-0)

Guidance literature:

DOI:10.1246/bcsj.51.1441

Reference yield:

ethyl[α-(13C)]benzene (287399-32-0) → ethane (74-84-0) + propane (74-98-6) + m-diethylbenzene + toluene (108-88-3,15644-74-3,16713-13-6) + p-diethylbenzene + n-butane (106-97-8,9003-29-6,9021-92-5)

Guidance literature:

With Al,Na-ZSM-5; at 299.84 ℃; for 1h; Mechanism;

DOI:10.1021/ja8042849

Downstream raw materials:

ethylbenzene 8-13C

ethane

propane

toluene

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