Ethyl-2-(diethylphosphono)propanoate

• CAS: 3699-66-9
• Catalog Number: ACM3699669-1
• Category: Organic Phosphine Compounds
• Molecular Weight: 238.22
• Molecular Formula: C9H19O5P
• Synonyms: Triethyl 2-phosphonopropionate; 2-(Diethoxyphosphoryl)propionic acid ethyl ester
• IUPAC Name: ethyl 2-diethoxyphosphorylpropanoate
• Canonical SMILES: CCOC(=O)C(C)P(=O)(OCC)OCC
• InChI: BVSRWCMAJISCTD-UHFFFAOYSA-N
• InChI Key: InChI=1S/C9H19O5P/c1-5-12-9(10)8(4)15(11,13-6-2)14-7-3/h8H,5-7H2,1-4H3
• Boiling Point: 143-144 °C at 12 mmHg(lit.)
• Flash Point: 192 °F
• Density: 1.111 g/mL at 25 °C(lit.)
• Appearance: Liquid
• Application: Triethyl 2-Phosphonopropionate is used in studies involving insecticides and their efficacy on various bacterium. Also act as inhibitors of Epstein-Bar virus transmission and infections.
• Storage: -20°C
• Complexity: 231
• Covalently-Bonded Unit Count: 1
• EC Number: 223-033-4
• Exact Mass: 238.097g/mol
• H-Bond Acceptor: 5
• Heavy Atom Count: 15
• Isomeric SMILES: CCOC(=O)C(C)P(=O)(OCC)OCC
• Monoisotopic Mass: 238.097g/mol
• NSC Number: 202767
• Rotatable Bond Count: 8
• Topological Polar Surface Area: 61.8A^2
• Undefined Atom Stereocenter Count: 1

Custom Q&A

What is the name of the compound with the CAS number 3699-66-9?

The compound is named Ethyl-2-(diethylphosphono)propanoate.

What is the IUPAC name of the compound?

The IUPAC name is ethyl 2-diethoxyphosphorylpropanoate.

What is the molecular formula of Ethyl-2-(diethylphosphono)propanoate?

The molecular formula is C9H19O5P.

How many hydrogen bond acceptors does Ethyl-2-(diethylphosphono)propanoate have?

It has 5 hydrogen bond acceptors.

What is the formal charge of Ethyl-2-(diethylphosphono)propanoate?

The formal charge is 0.

How many rotatable bonds does Ethyl-2-(diethylphosphono)propanoate have?

It has 8 rotatable bonds.

What is the exact mass of Ethyl-2-(diethylphosphono)propanoate?

The exact mass is 238.09701070.

Does Ethyl-2-(diethylphosphono)propanoate have any defined bond stereocenters?

No, it does not have any defined bond stereocenters.

What is the Canonical SMILES representation of Ethyl-2-(diethylphosphono)propanoate?

CCOC(=O)C(C)P(=O)(OCC)OCC

How many heavy atoms are present in Ethyl-2-(diethylphosphono)propanoate?

There are 15 heavy atoms in the compound.

Synthetic Use

Downstream Synthesis Route 1

• 13192-04-6
• 3699-66-9

• 487-66-1

Reference: [1] Patent: US9249179, 2016, B2, . Location in patent: Page/Page column 35; 36

Downstream Synthesis Route 2

• 153203-80-6
• 3699-66-9

• 1110767-89-9

Reference: [1] Patent: EP2184279, 2010, A1, . Location in patent: Page/Page column 25

Downstream Synthesis Route 3

• 3699-66-9
• 119-60-8

• 52094-41-4

Reference: [1]Synthesis,1974,p. 122 - 124

* For details of the synthesis route, please refer to the original source to ensure accuracy.