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3699-67-0 molecular structure
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ethyl 3-(diethoxyphosphoryl)propanoate

ChemBase ID: 74924
Molecular Formular: C9H19O5P
Molecular Mass: 238.217921
Monoisotopic Mass: 238.09701034
SMILES and InChIs

SMILES:
O(C(=O)CCP(=O)(OCC)OCC)CC
Canonical SMILES:
CCOC(=O)CCP(=O)(OCC)OCC
InChI:
InChI=1S/C9H19O5P/c1-4-12-9(10)7-8-15(11,13-5-2)14-6-3/h4-8H2,1-3H3
InChIKey:
JMJWCUOIOKBVNQ-UHFFFAOYSA-N

Cite this record

CBID:74924 http://www.chembase.cn/molecule-74924.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-(diethoxyphosphoryl)propanoate
IUPAC Traditional name
ethyl 3-(diethoxyphosphoryl)propanoate
Synonyms
Ethyl 3-(diethoxyphosphoryl)propanoate
Triethyl 3-phosphonopropionate
Diethyl [2-(ethoxycarbonyl)ethyl]phosphonate
3-Phosphonopropionic acid triethyl ester
Diethyl (2-ethoxycarbonylethyl)phosphonate
Ethyl 3-(diethoxyphosphinyl)propionate
NSC 133823
Triethyl 3-phosphonopropionate
Ethyl 3-(diethoxyphosphoryl)propanoate
Diethyl 2-(ethoxycarbonyl)ethanephosphonate
3-膦酰丙酸三乙酯
3-膦酰丙酸三乙脂
CAS Number
3699-67-0
MDL Number
MFCD00015167
Beilstein Number
1790966
PubChem SID
162039842
24864408
PubChem CID
281204

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.76447964  LogD (pH = 7.4) 0.76447964 
Log P 0.76447964  Molar Refractivity 56.0653 cm3
Polarizability 22.862322 Å3 Polar Surface Area 61.83 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
123-124 °C/3 mmHg(lit.) expand Show data source
123-124°C°C/3mm expand Show data source
127-129°C/2mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.094 expand Show data source
1.094 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4330 expand Show data source
n20/D 1.433(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Linear Formula
(C2H5O)2P(O)CH2CH2CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 391883 external link
Packaging
25 mL in glass bottle
Application
Reactant for synthesis of:
• Sulfonyl hydroxamate derivatives for use as inhibitors of class ii fructosediphosphate aldolase1
• Imidazole glycerol phosphate dehydratase inhibitors2
• Competitive N-methyl-D-aspartate antagonists with analgesic activity3
• Farnesyl phosphonate derivatives of phenylalanine for inhibition of farnesyl protein transferase4Reactant for condensation reactions with isobutyraldehyde5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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