1-Propanol-1-13C

Base Information

• Chemical Name: 1-Propanol-1-13C
• CAS No.: 84615-47-4
• Molecular Formula: C₃H₈O
• Molecular Weight: 61.0849
• European Community (EC) Number: 685-827-0
• DSSTox Substance ID: DTXSID90480195
• Nikkaji Number: J2.160.410K
• Wikidata: Q82314810
• Mol file: 84615-47-4.mol

Synonyms:1-Propanol-1-13C;84615-47-4;(113C)propan-1-ol;Propyl alcohol-1-13C;DTXSID90480195;AKOS015912468;1-Propanol-1-13C, 99 atom % 13C

Chemical Property of 1-Propanol-1-13C

Chemical Property:

• Melting Point: −127 °C(lit.)
• Refractive Index: 1.379
• Boiling Point: 97 °C(lit.)
• Flash Point: 23 °C
• PSA: 20.23000
• Density: 0.804 g/mL at 25 °C
• LogP: 0.38870
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 61.060869710
• Heavy Atom Count: 4
• Complexity: 7.2

Purity/Quality:

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

Safty Information:

• Hazard Codes: Xi,F
• Statements: 10-41-67-11
• Safety Statements: 7-16-24-26-39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCO
• Isomeric SMILES: CC[13CH2]O

Technology Process of 1-Propanol-1-13C

There total 5 articles about 1-Propanol-1-13C 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: 82.0%

<1-(13)C>-Propionic acid (6212-69-7) → <1-13C>-1-Propanol (84615-47-4)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; for 0.333333h; Ambient temperature;

DOI:10.1021/ja00530a007

Reference yield: 63.0%

<1-(13)C>methyl propiolate (71641-55-9) → <1-13C>-1-Propanol (84615-47-4) + <1-(13)C>-2-propin-1-ol + <1-(13)C>propen-1-ol (102781-45-3)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; for 40h; Ambient temperature;

DOI:10.1021/ja00276a035

Reference yield:

carbon dioxide (1111-72-4) + ethylmagnesium bromide (925-90-6) → <1-13C>-1-Propanol (84615-47-4)

Guidance literature:

With lithium aluminium tetrahydride; water; hydrogen cation; Multistep reaction;

DOI:10.1021/ja00259a012

upstream raw materials:

<1-(13)C>-Propionic acid

<1-(13)C>methyl propiolate

carbon dioxide

ethylmagnesium bromide

Refernces

• 1、 Chang, Xiaoxia,Malkani, Arnav,Xu, Bingjun,Yang, Xuan. "Mechanistic Insights into Electroreductive C-C Coupling between CO and Acetaldehyde into Multicarbon Products". . p. 2975 - 2983. Retrieved 2020/03/10.
• 2、 Zappey, Herman W.,Ingemann, Steen,Nibbering, Nico M. M.. "Isomerization and Fragmentation of Aliphatic Thioether Radical Cations in the Gas Phase: Ion-Neutral Complexes in the Reactions of Metastable Ethyl Propyl Thioether Ions". . p. 1887 - 1892. Retrieved 2007/10/02.