n-Heptylmalonic acid

Base Information

• Chemical Name: n-Heptylmalonic acid
• CAS No.: 760-54-3
• Molecular Formula: C10H18O4
• Molecular Weight: 202.251
• Hs Code.: 2917190090
• NSC Number: 3834
• UNII: U4AF7W5PDX
• DSSTox Substance ID: DTXSID20226902
• Nikkaji Number: J95.500K
• Wikidata: Q27139058
• Metabolomics Workbench ID: 49744
• Mol file: 760-54-3.mol

Synonyms:n-Heptylmalonic acid;760-54-3;2-Heptyl-malonic acid;heptylmalonic acid;2-heptylpropanedioic acid;2-heptylmalonic acid;2-heptyl malonic acid;Malonic acid, heptyl-;U4AF7W5PDX;Propanedioic acid, heptyl-;1,1-Octanedicarboxylic acid;NSC-3834;Heptylmalonsaure;2-Heptyl-malonicacid;heptylpropanedioic acid;UNII-U4AF7W5PDX;2-heptyl-propanedioic acid;SCHEMBL87667;DL-10-CamphorsulfonylChloride;CHEBI:70747;DTXSID20226902;NSC3834;NSC 3834;MFCD04117282;PROPANEDIOIC ACID, 2-HEPTYL-;FT-0653123;A838600;Q27139058

Chemical Property of n-Heptylmalonic acid

Chemical Property:

• Vapor Pressure: 2.51E-06mmHg at 25°C
• Boiling Point: 365.1°Cat760mmHg
• Flash Point: 188.8°C
• PSA: 74.60000
• Density: 1.103g/cm³
• LogP: 2.13230
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 202.12050905
• Heavy Atom Count: 14
• Complexity: 175

Purity/Quality:

97% ^*data from raw suppliers

2-Heptyl-malonicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC(C(=O)O)C(=O)O

Technology Process of n-Heptylmalonic acid

There total 2 articles about n-Heptylmalonic acid 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:

n-chlorooctane (111-85-3) → Hexadecane (544-76-3) + nonanoic acid (112-05-0) + 2-n-heptyl malonic acid (760-54-3)

Guidance literature:

at -10 ℃; unter Durchleiten von CO₂;

DOI:10.1021/ja01262a001

Reference yield:

carbon dioxide (124-38-9,18923-20-1) + octyl sodium (2875-36-7) → Hexadecane (544-76-3) + nonanoic acid (112-05-0) + 2-n-heptyl malonic acid (760-54-3)

Guidance literature:

DOI:10.1021/ja01262a001

Reference yield:

2-n-heptyl malonic acid (760-54-3) → 2-chloro-nonanoic acid (56279-41-5)

Guidance literature:

With sulfuryl dichloride; diethyl ether; Erhitzen der erhaltenen 1-Chlor-octan-dicarbonsaeure-(1.1) auf 130-140grad;

upstream raw materials:

n-chlorooctane

carbon dioxide

octyl sodium

Downstream raw materials:

nonanoic acid

methylammonium carbonate

2-chloro-nonanoic acid

9-oxo-octadecanoic acid