2-(Ethoxycarbonyl)-3-propylhexanoic acid

Base Information

• Chemical Name: 2-(Ethoxycarbonyl)-3-propylhexanoic acid
• CAS No.: 255714-16-0
• Molecular Formula: C₁₂H₂₂O₄
• Molecular Weight: 230.304
• Hs Code.: 2918990090
• DSSTox Substance ID: DTXSID10379714
• Mol file: 255714-16-0.mol

Synonyms:2-(Ethoxycarbonyl)-3-propylhexanoic acid;255714-16-0;2-ethoxycarbonyl-3-propylhexanoic acid;Propanedioic acid,2-(1-propylbutyl)-, 1-ethyl ester;HMS548C17;CDS1_000061;Maybridge1_002349;DivK1c_001101;DTXSID10379714;MFCD00829131;AKOS025116811;CCG-233310;FT-0608799

Chemical Property of 2-(Ethoxycarbonyl)-3-propylhexanoic acid

Chemical Property:

• Vapor Pressure: 2.93E-05mmHg at 25°C
• Melting Point: 30 °C
• Boiling Point: 331.9°Cat760mmHg
• PKA: 3?+-.0.23(Predicted)
• Flash Point: 117°C
• PSA: 63.60000
• Density: 1.021g/cm³
• LogP: 2.46670
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 9
• Exact Mass: 230.15180918
• Heavy Atom Count: 16
• Complexity: 219

Purity/Quality:

97% ^*data from raw suppliers

2-(Ethoxycarbonyl)-3-propylhexanoic acid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R36/37/38:Irritating to eyes, respiratory system and skin.
• Hazard Codes: Xi:Irritant
• Statements: R36/37/38:Irritating to eyes, respiratory system and skin.
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39:Wear suitable g

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(CCC)C(C(=O)O)C(=O)OCC

Technology Process of 2-(Ethoxycarbonyl)-3-propylhexanoic acid

There total 2 articles about 2-(Ethoxycarbonyl)-3-propylhexanoic 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:

heptan-4-ol (589-55-9) → (1-propyl-butyl)-malonic acid monoethyl ester (255714-16-0)

Guidance literature:

Multi-step reaction with 2 steps

1: hydrobromic acid

2: alcohol

With ethanol; hydrogen bromide;

Reference yield:

4-bromoheptane (998-93-6) + sodium diethylmalonate (996-82-7) → (1-propyl-butyl)-malonic acid monoethyl ester (255714-16-0)

Guidance literature:

With ethanol;

upstream raw materials:

4-bromoheptane

sodium diethylmalonate

heptan-4-ol