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| CAS No.: | 23133-37-1 |
|---|---|
| Name: | 1-Propyl-4-piperidone |
| Article Data: | 10 |
| Molecular Structure: | |
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| Formula: | C8H15NO |
| Molecular Weight: | 141.213 |
| Synonyms: | 4-Piperidone,1-propyl- (8CI);1-Propyl-4-piperidinone;1-n-Propyl-4-piperidone;N-Propyl-4-piperidinone; |
| EINECS: | 245-444-8 |
| Density: | 0.953 g/cm3 |
| Boiling Point: | 221.1 °C at 760 mmHg |
| Flash Point: | 75.6 °C |
| Appearance: | Clear yellow liquid |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | 36/37/38 |
| Safety: | 26-36/37/39-37/39 |
| PSA: | 20.31000 |
| LogP: | 0.99920 |
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Specification
The IUPAC name of this chemical is 1-propylpiperidin-4-one. With the CAS registry number 23133-37-1 and EINECS 245-444-8, it is also named as 4-piperidinone, 1-propyl-. The product's categories are Amines; Blocks; Building Blocks; Heterocyclic Building Blocks; Piperidones. It is clear yellow liquid which should not contact oxidate, heat and acid. Additionally, this chemical should be stored at the temperature of 0-6 °C.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.77; (4)ACD/LogD (pH 7.4): -0.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 9.75; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.462; (14)Molar Refractivity: 40.71 cm3; (15)Molar Volume: 148 cm3; (16)Surface Tension: 32 dyne/cm; (17)Enthalpy of Vaporization: 45.75 kJ/mol; (18)Vapour Pressure: 0.109 mmHg at 25°C; (19)Rotatable Bond Count: 2; (20)Tautomer Count: 2; (21)Exact Mass: 141.115364; (22)MonoIsotopic Mass: 141.115364; (23)Topological Polar Surface Area: 20.3; (24)Heavy Atom Count: 10.
Preparation of 1-Propylpiperidin-4-one: It can be obtained by 9-propyl-1,5-dithia-9-aza-spiro[5.5]undecane. This reaction needs reagent PhI(OCOCF3)2, CF3COOH and solvent acetonitrile, H2O at temperature of 20 °C. The yield is 71%.
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Uses of 1-Propylpiperidin-4-one: It can react with 5-methoxy-indole to get 5-methoxy-3-(1-propyl-1,2,3,6-tetrahydro-pyridin-4-yl)-1H-indole. This reaction needs reagent NaOMe and solvent methanol by heating. The reaction time is 48 hours. The yield is 48%.
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When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. If you want to contact this product, you must wear suitable protective clothing, gloves and eye/face protection.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C1CCN(CCC)CC1
2. InChI:InChI=1/C8H15NO/c1-2-5-9-6-3-8(10)4-7-9/h2-7H2,1H3
3. InChIKey:YGDZKYYCJUNORF-UHFFFAOYAF