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Cas Database |
| Name |
Propargyl butylcarbamate |
EINECS | N/A |
| CAS No. | 76114-73-3 | Density | 0.99 g/cm3 |
| PSA | 38.33000 | LogP | 1.53680 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C8H13NO2 | Boiling Point | 233.5 °C at 760 mmHg |
| Molecular Weight | 155.197 | Flash Point | 95 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Carbamicacid, butyl-, 2-propynyl ester (9CI);2-Propynyl butylcarbamate;N-Butylpropargyl carbamate;Propargyl butylcarbamate; |
Article Data | 6 |
Propargyl butylcarbamate Synthetic route
| Conditions | Yield |
|---|---|
| With sodium hydrogencarbonate In dichloromethane | 97% |
- 39078-72-3
S-methyl N-butylthiocarbamate
- 107-19-7
propargyl alcohol
- 76114-73-3
butylcarbamic acid prop-2-ynyl ester
| Conditions | Yield |
|---|---|
| With triethylamine In toluene for 12h; Reflux; | 94% |
- 109-73-9
N-butylamine
- 76114-73-3
butylcarbamic acid prop-2-ynyl ester
| Conditions | Yield |
|---|---|
| In dichloromethane at 40℃; for 24h; | 76% |
| Conditions | Yield |
|---|---|
| With tetrabutylammomium bromide In acetonitrile | 53% |
- 107-19-7
propargyl alcohol
- 73330-93-5
Methyl N-n-butylthiocarbamate
- 76114-73-3
butylcarbamic acid prop-2-ynyl ester
| Conditions | Yield |
|---|---|
| Stage #1: Methyl N-n-butylthiocarbamate With pyridine; bis(trichloromethyl) carbonate In dichloromethane at -10℃; Stage #2: propargyl alcohol In dichloromethane at -10 - 30℃; for 14h; | 35% |
| Conditions | Yield |
|---|---|
| In tetrachloromethane at 70℃; for 3h; |
- 622-79-7
benzyl azide
- 76114-73-3
butylcarbamic acid prop-2-ynyl ester
- 1313994-71-6
butyl-carbamic acid 1-benzyl-1H-[1,2,3]triazol-4-ylmethyl ester
| Conditions | Yield |
|---|---|
| With (3-hydroxy-3-phenyl-2-propenedithioate S,S′)bis(triphenylphosphine-P)copper(I) In chloroform at 60℃; for 5h; Reagent/catalyst; | 95% |
| With C19H18N6O*Cu(1+)*I(1-) In dichloromethane at 20℃; for 24h; | 93% |
| With copper(ll) sulfate pentahydrate; D-glucose; sodium tartrate In methanol; water at 20℃; for 24h; | 70% |
| With iron-copper nanoparticles powder In methanol at 20℃; for 12h; | 64% |
| With copper(l) iodide; sodium hydroxide In methanol at 20℃; for 24h; | 43% |
- 76114-73-3
butylcarbamic acid prop-2-ynyl ester
- 55406-53-6
3-iodo-2-propynyl butyl carbamate
| Conditions | Yield |
|---|---|
| Stage #1: butylcarbamic acid prop-2-ynyl ester With sodium hydroxide; sodium hypochlorite; sodium iodide In water at 0 - 40℃; for 1.5h; Stage #2: With acetic acid In water at 40℃; pH=6.9; Stage #3: With sodium hydrogensulfite In water at 25 - 59℃; pH=6.6; Product distribution / selectivity; | 93.2% |
| Stage #1: butylcarbamic acid prop-2-ynyl ester With sodium hydroxide; sodium hypochlorite; potassium iodide In water at 0 - 20℃; for 1.5h; Stage #2: With acetic acid In water pH=6.9; Stage #3: With sodium hydrogensulfite In water at 55 - 59℃; pH=6.6; Product distribution / selectivity; | 93.5% |
| Stage #1: butylcarbamic acid prop-2-ynyl ester With sodium hydroxide; sodium hypochlorite; sodium iodide In water at 0 - 20℃; for 1.5h; Stage #2: With acetic acid In water pH=6.9; Stage #3: With sodium hydrogensulfite In water at 55 - 59℃; pH=6.6; Product distribution / selectivity; | 93.2% |
- 66172-16-5
4-azido-1,2-dichlorobenzene
- 76114-73-3
butylcarbamic acid prop-2-ynyl ester
- 1428739-57-4
butylcarbamic acid 1-(3,4-dichlorophenyl)-1,2,3-triazol-4-ylmethyl ester
| Conditions | Yield |
|---|---|
| With (3-hydroxy-3-phenyl-2-propenedithioate S,S′)bis(triphenylphosphine-P)copper(I) In chloroform for 10h; | 93% |
- 34583-63-6
rac-(tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate
- 76114-73-3
butylcarbamic acid prop-2-ynyl ester
- 1322786-98-0
butylcarbamic acid 1-(tetrahydrofuran-2-ylmethyl)-1H-[1,2,3]triazol-4-ylmethyl ester
| Conditions | Yield |
|---|---|
| Stage #1: rac-(tetrahydrofuran-2-yl)methyl 4-methylbenzenesulfonate With sodium azide In water; N,N-dimethyl-formamide at 80℃; for 4h; Stage #2: butylcarbamic acid prop-2-ynyl ester With (3-hydroxy-3-phenyl-2-propenedithioate S,S′)bis(triphenylphosphine-P)copper(I) In methanol; water; N,N-dimethyl-formamide | 73% |
Propargyl butylcarbamate Specification
The Propargyl butylcarbamate, with CAS registry number 76114-73-3, belongs to the following product category: Pharmaceutical Intermediates. It has the systematic name of prop-2-yn-1-yl butylcarbamate. And its IUPAC name is prop-2-ynyl N-butylcarbamate. What's more, its classification code is TSCA Flag P [A commenced PMN (Premanufacture Notice) substance].
Physical properties of Propargyl butylcarbamate: (1)ACD/LogP: 1.86; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.86; (4)ACD/LogD (pH 7.4): 1.86; (5)ACD/BCF (pH 5.5): 15.35; (6)ACD/BCF (pH 7.4): 15.35; (7)ACD/KOC (pH 5.5): 245.82; (8)ACD/KOC (pH 7.4): 245.82; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 29.54 Å2; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 42.3 cm3; (15)Molar Volume: 156.6 cm3; (16)Polarizability: 16.77×10-24cm3; (17)Surface Tension: 35.4 dyne/cm; (18)Enthalpy of Vaporization: 47.02 kJ/mol; (19)Vapour Pressure: 0.0558 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OCC#C)NCCCC
(2)InChI: InChI=1/C8H13NO2/c1-3-5-6-9-8(10)11-7-4-2/h2H,3,5-7H2,1H3,(H,9,10)
(3)InChIKey: JTDBXHIIVZZXDH-UHFFFAOYAL
(4)Std. InChI: InChI=1S/C8H13NO2/c1-3-5-6-9-8(10)11-7-4-2/h2H,3,5-7H2,1H3,(H,9,10)
(5)Std. InChIKey: JTDBXHIIVZZXDH-UHFFFAOYSA-N
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