Stearic acid-1-13C

Base Information

• Chemical Name: Stearic acid-1-13C
• CAS No.: 85541-42-0
• Molecular Formula: CD3(CD2)7COOH
• Molecular Weight: 285.472
• European Community (EC) Number: 693-109-3
• DSSTox Substance ID: DTXSID70583512
• Wikidata: Q82475083
• Mol file: 85541-42-0.mol

Synonyms:Stearic acid-1-13C;85541-42-0;Octadecanoic acid-1-13C;(113C)octadecanoic acid;Octadecanoicacid-1-13c;Stearic Acid-13C;starbld0016661;(1-~13~C)Octadecanoic acid;SCHEMBL1331390;HY-B2219S;DTXSID70583512;QIQXTHQIDYTFRH-CPZJZEHKSA-N;AKOS030243052;Stearic acid-1-13C, 99 atom % 13C;CS-0202858

Chemical Property of Stearic acid-1-13C

Chemical Property:

• Melting Point: 68-70oC(lit.)
• Boiling Point: 361oC(lit.)
• Flash Point: 113℃
• PSA: 37.30000
• Density: 0.888g/cm3
• LogP: 6.33250
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly)
• XLogP3: 7.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 16
• Exact Mass: 285.274885222
• Heavy Atom Count: 20
• Complexity: 202

Purity/Quality:

98%min ^*data from raw suppliers

Stearic acid-1-13C ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38-38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)O
• Isomeric SMILES: CCCCCCCCCCCCCCCCC[13C](=O)O
• Uses: Stearic Acid-1-13C (cas# 85541-42-0) is a compound useful in organic synthesis.

Technology Process of Stearic acid-1-13C

There total 2 articles about Stearic acid-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:

C17(13)CH35ClO → 1-[13C]-stearic acid (85541-42-0)

Guidance literature:

With sodium hydroxide; In 1,4-dioxane; at 60 ℃;

DOI:10.1021/jacs.8b09808

Reference yield:

Stearoyl chloride (112-76-5) → 1-[13C]-stearic acid (85541-42-0)

Guidance literature:

Multi-step reaction with 2 steps

1: tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; tris-(o-tolyl)phosphine / toluene / 18 h / 75 °C / Sealed tube

2: sodium hydroxide / 1,4-dioxane / 60 °C

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; tris-(o-tolyl)phosphine; sodium hydroxide; In 1,4-dioxane; toluene;

DOI:10.1021/jacs.8b09808

Reference yield:

1-[13C]-stearic acid (85541-42-0) → hepatdecane (629-78-7)

Guidance literature:

Multi-step reaction with 3 steps

1: borane-THF / tetrahydrofuran

2: pyridinium dichlorochromate / dichloromethane

3: aldehyde deformylating oxygenase / glycerol / pH 7.5

With borane-THF; pyridinium dichlorochromate; aldehyde deformylating oxygenase; In tetrahydrofuran; dichloromethane; glycerol;

DOI:10.1021/bi300912n

upstream raw materials:

Stearoyl chloride

Downstream raw materials:

rac-1,2-di-O-stearoyl-3-O-tritylglycerol-2,1',1-13C3

rac-1,2-di-O-stearoyl-3-O-tritylglycerol-1,3,1',1-13C4

hepatdecane

Refernces