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Cas Database |
| Name |
Diethyl(1-cyano-3-methylbutyl)malonate |
EINECS | 606-069-9 |
| CAS No. | 186038-82-4 | Density | 1.044 g/cm3 |
| PSA | 76.39000 | LogP | 1.91468 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C13H21NO4 | Boiling Point | 355.712 °C at 760 mmHg |
| Molecular Weight | 255.314 | Flash Point | 155.412 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Propanedioicacid, (1-cyano-3-methylbutyl)-, diethyl ester (9CI);2-Ethoxycarbonyl-3-cyano-5-methylhexanoic acid ethyl ester;Diethyl (1-cyano-3-methylbutyl)malonate; |
Article Data | 10 |
Diethyl(1-cyano-3-methylbutyl)malonate Synthetic route
- 871577-68-3
(R)-2-ethoxycarbonyl-3-cyano-5-methylhexanoic acid ethyl ester
- 186038-82-4
2-ethoxycarbonyl-3-cyano-5-methylhexanoic acid ethyl ester
| Conditions | Yield |
|---|---|
| Stage #1: (R)-2-ethoxycarbonyl-3-cyano-5-methylhexanoic acid ethyl ester With ethanol; sodium ethanolate at 80℃; for 20h; Stage #2: With acetic acid In ethanol at 20℃; | 100% |
| With sodium ethanolate In toluene | |
| With sodium ethanolate In ethanol; toluene at 80℃; |
- 51615-30-6
diethyl 2-(3-methylbutylidene)malonate
- 143-33-9
sodium cyanide
- 186038-82-4
2-ethoxycarbonyl-3-cyano-5-methylhexanoic acid ethyl ester
| Conditions | Yield |
|---|---|
| In ethanol at 25 - 35℃; for 2 - 3h; | 97.97% |
- 51615-30-6
diethyl 2-(3-methylbutylidene)malonate
- 186038-82-4
2-ethoxycarbonyl-3-cyano-5-methylhexanoic acid ethyl ester
| Conditions | Yield |
|---|---|
| With acetic acid In ethanol; water at 30℃; for 0.5h; | 87.6% |
| In ethanol at 25 - 42℃; Product distribution / selectivity; | |
| With water; N6-[[(2-Chlorophenyl)methoxy]carbonyl]-N2-[t-butyloxycarbonyl]-D-lysine In dichloromethane at 20℃; Product distribution / selectivity; |
- 7677-24-9
trimethylsilyl cyanide
- 51615-30-6
diethyl 2-(3-methylbutylidene)malonate
- 186038-82-4
2-ethoxycarbonyl-3-cyano-5-methylhexanoic acid ethyl ester
| Conditions | Yield |
|---|---|
| With potassium carbonate In ethanol at 20℃; for 12h; |
- 773837-37-9
sodium cyanide
- 51615-30-6
diethyl 2-(3-methylbutylidene)malonate
- 186038-82-4
2-ethoxycarbonyl-3-cyano-5-methylhexanoic acid ethyl ester
| Conditions | Yield |
|---|---|
| With water; N-benzylcinchonidinum chloride In toluene at 20℃; |
- 74-90-8
hydrogen cyanide
- 51615-30-6
diethyl 2-(3-methylbutylidene)malonate
- 186038-82-4
2-ethoxycarbonyl-3-cyano-5-methylhexanoic acid ethyl ester
| Conditions | Yield |
|---|---|
| In ethanol at 20℃; for 4h; Michael Addition; |
- 590-86-3
isovaleraldehyde
- 105-53-3
diethyl malonate
- 186038-82-4
2-ethoxycarbonyl-3-cyano-5-methylhexanoic acid ethyl ester
| Conditions | Yield |
|---|---|
| Multi-step reaction with 2 steps 1: acetic acid; di-n-propylamine / cyclohexane / 8 h / 75 °C 2: ethanol / 4 h / 20 °C View Scheme | |
| Multi-step reaction with 2 steps 1.1: tetrabutylammomium bromide; di-n-propylamine; acetic acid / hexane / 4 h / Reflux 1.2: 20 °C 2.1: acetic acid / ethanol; water / 0.5 h / 30 °C View Scheme |
- 186038-82-4
2-ethoxycarbonyl-3-cyano-5-methylhexanoic acid ethyl ester
- 181289-17-8
(R,S)-3-cyano-5-methylhexanoic acid ethyl ester
| Conditions | Yield |
|---|---|
| With water; sodium chloride In dimethyl sulfoxide at 25 - 145℃; for 10 - 12h; | 94% |
| With sodium chloride In water; dimethyl sulfoxide at 140℃; for 9h; | 87.1% |
| With lithium chloride In water; dimethyl sulfoxide at 140℃; for 1h; Temperature; |
- 186038-82-4
2-ethoxycarbonyl-3-cyano-5-methylhexanoic acid ethyl ester
B
- 871577-68-3
(R)-2-ethoxycarbonyl-3-cyano-5-methylhexanoic acid ethyl ester
| Conditions | Yield |
|---|---|
| Stage #1: 2-ethoxycarbonyl-3-cyano-5-methylhexanoic acid ethyl ester With water; Lipolase at 30℃; for 24h; pH=7.2; Potassium phosphate buffer; Stage #2: With hydrogenchloride In water; ethyl acetate Product distribution / selectivity; | |
| Stage #1: 2-ethoxycarbonyl-3-cyano-5-methylhexanoic acid ethyl ester With water; Pseudomonas sp. lipase at 30℃; for 24h; pH=7.2; Potassium phosphate buffer; Stage #2: With hydrogenchloride In water; ethyl acetate Product distribution / selectivity; | |
| Stage #1: 2-ethoxycarbonyl-3-cyano-5-methylhexanoic acid ethyl ester With water; pig liver esterase at 30℃; for 24h; pH=7.2; Potassium phosphate buffer; Stage #2: With hydrogenchloride In water; ethyl acetate Product distribution / selectivity; |
- 186038-82-4
2-ethoxycarbonyl-3-cyano-5-methylhexanoic acid ethyl ester
B
- 871577-68-3
(R)-2-ethoxycarbonyl-3-cyano-5-methylhexanoic acid ethyl ester
| Conditions | Yield |
|---|---|
| With potassium hydroxide; sodium hydroxide; water; Lipolase for 24h; pH=8.0; potassium phosphate buffer; | |
| With potassium hydroxide; water; Lipolase for 20 - 25h; pH=7.0; calcium acetate buffer; |
Diethyl(1-cyano-3-methylbutyl)malonate Specification
The Propanedioic acid,2-(1-cyano-3-methylbutyl)-, 1,3-diethyl ester with CAS registry number of 186038-82-4 is also known as 2-Ethoxycarbonyl-3-cyano-5-methylhexanoic acid ethyl ester. The systematic name is Diethyl (1-cyano-3-methylbutyl)propanedioate. In addition, the formula is C13H21NO4 and the molecular weight is 255.31.
Physical properties about Propanedioic acid,2-(1-cyano-3-methylbutyl)-, 1,3-diethyl ester are: (1)ACD/LogP: 2.48; (2)#H bond acceptors: 5; (3)#Freely Rotating Bonds: 9; (4)Polar Surface Area: 76.39Å2; (5)Index of Refraction: 1.449; (6)Molar Refractivity: 65.615 cm3; (7)Molar Volume: 244.6 cm3; (8)Polarizability: 26.012×10-24cm3; (9)Surface Tension: 36.028 dyne/cm; (10)Density: 1.044 g/cm3; (11)Flash Point: 155.412 °C; (12)Enthalpy of Vaporization: 60.089 kJ/mol; (13)Boiling Point: 355.712 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
1. SMILES: N#CC(CC(C)C)C(C(=O)OCC)C(=O)OCC
2. InChI: InChI=1/C13H21NO4/c1-5-17-12(15)11(13(16)18-6-2)10(8-14)7-9(3)4/h9-11H,5-7H2,1-4H3
3. InChIKey: PZGIWBPMOSUKEV-UHFFFAOYAO
4. Std. InChI: InChI=1S/C13H21NO4/c1-5-17-12(15)11(13(16)18-6-2)10(8-14)7-9(3)4/h9-11H,5-7H2,1-4H3
5. Std. InChIKey: PZGIWBPMOSUKEV-UHFFFAOYSA-N
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