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| CAS No.: | 5355-68-0 |
|---|---|
| Name: | 1-Isopropyl-4-piperidone |
| Article Data: | 9 |
| Molecular Structure: | |
|
|
|
| Formula: | C8H15NO |
| Molecular Weight: | 141.213 |
| Synonyms: | 4-Piperidone,1-isopropyl- (7CI,8CI);1-(1-Methylethyl)-4-piperidinone;1-Isopropyl-4-piperidinone;N-Isopropyl-4-piperidinone;N-Isopropyl-4-piperidone; |
| EINECS: | 226-339-6 |
| Density: | 0.966 g/cm3 |
| Melting Point: | 105-105.5 °C |
| Boiling Point: | 213.6 °C at 760 mmHg |
| Flash Point: | 77 °C |
| Appearance: | clear yellow to brown liquid |
| Hazard Symbols: |
 C,  Xi
|
| Risk Codes: | 34-36/37/38 |
| Safety: | 45-36/37/39-26-36 |
| PSA: | 20.31000 |
| LogP: | 0.99760 |
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Specification
The IUPAC name of 1-Isopropyl-4-piperidone is 1-propan-2-ylpiperidin-4-one. With the CAS registry number 5355-68-0 and EINECS 226-339-6, it is also named as 4-piperidinone, 1-(1-methylethyl)-. The product's categories are Piperidine; Heterocyclic Compounds. It is clear yellow to brown liquid which is stable under normal temperature and pressure. What's more, it can be obtained by the reaction of isopropylamine and acrylic ester from addition, dieckmancondensation, hydrolyzation and decarboxylation. Additionally, this chemical should be sealed in the container, avoided direct sunshine and stored in the cool and dry place.
The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.01; (4)ACD/LogD (pH 7.4): -0.31; (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): 6.64; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.468; (14)Molar Refractivity: 40.62 cm3; (15)Molar Volume: 146.1 cm3; (16)Surface Tension: 33; (17)Enthalpy of Vaporization: 44.99 kJ/mol; (18)Vapour Pressure: 0.163 mmHg at 25°C; (19)Rotatable Bond Count: 1; (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; (25)Complexity: 121.
Uses of 1-Isopropyl-4-piperidone: It can react with 1-pyridin-2-yl-piperazine to get 1-(1-isopropyl-piperidin-4-yl)-4-pyridin-2-yl-piperazine. This reaction needs reagents acetic acid, sodium triacetoxyborohydride and solvent CH2Cl2 at temperature of 20 °C. The yield is 58.2%.
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When you are using this chemical, please be cautious about it as the following:
It can cause burns. It is also 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. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
People can use the following data to convert to the molecule structure.
1. SMILES:O=C1CCN(C(C)C)CC1
2. InChI:InChI=1/C8H15NO/c1-7(2)9-5-3-8(10)4-6-9/h7H,3-6H2,1-2H3
3. InChIKey:CCDBCHAQIXKJCG-UHFFFAOYAO