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| CAS No.: | 5927-18-4 |
|---|---|
| Name: | Trimethyl phosphonoacetate |
| Article Data: | 12 |
| Molecular Structure: | |
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| Formula: | C5H11O5P |
| Molecular Weight: | 182.113 |
| Synonyms: | Acetic acid, phosphono-,trimethyl ester (7CI,8CI);(Carboxymethyl)phosphonic acid trimethyl ester;(Dimethoxyphosphinyl)acetic acid methyl ester;Carbomethoxymethanephosphonicacid dimethyl ester;Dimethyl methoxycarbonylmethanephosphonate;Methyl (dimethoxyphosphinyl)acetate;Methyl 2-(dimethylphosphono)acetate;Methyl dimethylphosphonoacetate;NSC 84262;Phosphonoacetic acid trimethylester;[(Methoxycarbonyl)methyl]dimethylphosphonate; |
| EINECS: | 227-663-0 |
| Density: | 1.125 g/cm3 |
| Melting Point: | 242 °C |
| Boiling Point: | 311 ºC at 760 mmHg |
| Flash Point: | 109.7 °C |
| Solubility: | Slightly miscible with water. |
| Appearance: | clear colorless to light yellow liquid |
| Safety: | 23-24/25 |
| PSA: | 71.64000 |
| LogP: | 0.64530 |
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- 894852-01-87-BROMO-2,2-DIMETHYL-2H-PYRIDO[3,2-B][1,4]OXAZIN-3(4H)-ONE
- 67-56-1
methanol
- 88738-78-7
bis-(2,2,2-trifluoroethyl)(methoxycarbonylmethyl)phosphonate
A
- 5927-18-4
trimethyl phosphonoacetate
B
- 681123-85-3
methyl methyl(2,2,2-trifluoroethyl)phosphonoacetate
| Conditions | Yield |
|---|---|
| With triethylamine at 20℃; for 0.5h; | A 7% B 88% |
- 96-32-2
bromoacetic acid methyl ester
- 121-45-9
phosphorous acid trimethyl ester
- 5927-18-4
trimethyl phosphonoacetate
| Conditions | Yield |
|---|---|
| at 100℃; for 12h; | 74% |
- 96-34-4
methyl chloroacetate
- 121-45-9
phosphorous acid trimethyl ester
- 5927-18-4
trimethyl phosphonoacetate
| Conditions | Yield |
|---|---|
| Heating; | 70% |
| Conditions | Yield |
|---|---|
| With copper acetylacetonate In benzene Heating; | 60% |
- 67-56-1
methanol
- 16139-79-0
ethyl diphenylphosphonoacetate
A
- 311-46-6
ethyl 2-(dimethoxyphosphoryl)acetate
B
- 5927-18-4
trimethyl phosphonoacetate
C
- 625396-69-2
methyl methylphenylphosphonoacetate
D
- 625396-71-6, 852573-54-7
ethyl methylphenylphosphonoacetate
| Conditions | Yield |
|---|---|
| With sodium hydroxide at 20℃; for 0.666667h; | A 2% B 13% C 32% D 7% |
| Conditions | Yield |
|---|---|
| (i) PCl5, (ii) /BRN= 1098229/, Et3N; Multistep reaction; |
- 67-56-1
methanol
- 42451-44-5
(2-chloro-2-ethoxy-vinyl)-phosphonic acid dichloride
- 5927-18-4
trimethyl phosphonoacetate
| Conditions | Yield |
|---|---|
| In diethyl ether |
| Conditions | Yield |
|---|---|
| With potassium carbonate at 20 - 30℃; |
- 60032-57-7
2-methylnicotinaldehyde
- 5927-18-4
trimethyl phosphonoacetate
- 137146-28-2, 137146-29-3
methyl (E)/(Z)-3-(2-methyl-3-pyridyl)propenoate
| Conditions | Yield |
|---|---|
| With potassium carbonate In water for 4h; Ambient temperature; | 100% |
- 497-03-0
2-methylbut-2-enal
- 5927-18-4
trimethyl phosphonoacetate
- 57258-50-1
methyl (2E,4E)-4-methyl-2,4-hexadienoate
| Conditions | Yield |
|---|---|
| Stage #1: trimethyl phosphonoacetate With sodium hydride In benzene at 20℃; for 1.33333h; Stage #2: 2-methylbut-2-enal In benzene for 0.5h; Heating; | 100% |
| With sodium hydride 1.) THF, 2.) RT, 9 h; Multistep reaction; | |
| With sodium hydride In benzene at 65℃; for 4h; | 37.82 g |
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Specification
The IUPAC name of Trimethylacetyl phosphate is methyl 2-dimethoxyphosphorylacetate. With the CAS registry number 5927-18-4, it is also named as Acetic acid, (dimethoxyphosphinyl)-, methyl ester; Phosphonoacetic acid trimethyl ester. The product's categories are horner-emmons reaction, synthetic organic chemistry, wittig & horner-emmons reaction, C-C bond formation, horner-wadsworth-emmons reagents and olefination. It is clear colorless to light yellow liquid. And people should not breathe the vapour of this chemical and avoid contact with skin and eyes.
The other characteristics of this product can be summarized as: (1)ACD/LogP: -0.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.68; (4)ACD/LogD (pH 7.4): -0.68; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 10.2; (8)ACD/KOC (pH 7.4): 10.2; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Index of Refraction: 1.407; (13)Molar Refractivity: 37.35 cm3; (14)Molar Volume: 151.4 cm3; (15)Polarizability: 14.8×10-24 cm3; (16)Surface Tension: 34.6 dyne/cm; (17)Enthalpy of Vaporization: 55.19 kJ/mol; (18)Vapour Pressure: 0.000577 mmHg at 25°C; (19)Rotatable Bond Count: 5; (20)Exact Mass: 182.03441; (21)MonoIsotopic Mass: 182.03441; (22)Topological Polar Surface Area: 61.8; (23)Heavy Atom Count: 11.
Preparation of Trimethylacetyl phosphate: It can be obtained by bromoacetic acid methyl ester and phosphorous acid trimethyl ester. The reaction temperature is 100 °C and the reaction time is 12 hours. The yield is 74%.
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Uses of Trimethylacetyl phosphate: It is an important Wittig-horner reagent and it is also used as an important intermediate in the manufacture of vitamin compounds, drugs, insect pheromones and other natural compounds. It is also can be used in many organic synthesis. For example: It reacts with cyclohexanone to get cyclohexylidene-acetic acid methyl ester. This reaction needs reagent NaH and solvent tetrahydrofuran.
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People can use the following data to convert to the molecule structure.
1. SMILES: O=C(OC)CP(=O)(OC)OC;
2. InChI: InChI=1/C5H11O5P/c1-8-5(6)4-11(7,9-2)10-3/h4H2,1-3H3.