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CAS No.: | 68165-06-0 |
---|---|
Name: | 1-Methylpyrrolidin-3-one |
Article Data: | 8 |
Molecular Structure: | |
Formula: | C5H9NO |
Molecular Weight: | 99.1326 |
Synonyms: | 1-Methyl-3-pyrrolidinone;N-Methyl-3-pyrrolidinone; |
EINECS: | 633-265-1 |
Density: | 1.029 g/cm3 |
Melting Point: | 320oC |
Boiling Point: | 148.8 °C at 760 mmHg |
Flash Point: | 39.9 °C |
Hazard Symbols: | Xi |
Risk Codes: | 10-37/38-41-43 |
Safety: | 26-36/37/39 |
PSA: | 20.31000 |
LogP: | -0.17110 |
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The 3-Pyrrolidinone,1-methyl- is an organic compound with the formula C5H9NO. The IUPAC name of this chemical is 1-methylpyrrolidin-3-one. With the CAS registry number 68165-06-0, it is also named as 3-Pyrrolidone, 1-methyl-. The product's category is Pyrrole & Pyrrolidine & Pyrroline. In addition, the molecular weight is 99.13.
The other characteristics of 3-Pyrrolidinone,1-methyl- can be summarized as: (1)ACD/LogP: -0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.76; (4)ACD/LogD (pH 7.4): -0.76; (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): 8.66; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.469; (14)Molar Refractivity: 26.85 cm3; (15)Molar Volume: 96.2 cm3; (16)Polarizability: 10.64×10-24 cm3; (17)Surface Tension: 33.7 dyne/cm; (18)Density: 1.029 g/cm3; (19)Flash Point: 39.9 °C; (20)Enthalpy of Vaporization: 38.58 kJ/mol; (21)Boiling Point: 148.8 °C at 760 mmHg; (22)Vapour Pressure: 4.14 mmHg at 25°C.
People can use the following data to convert to the molecule structure.
1. SMILES:O=C1CN(C)CC1
2. InChI:InChI=1/C5H9NO/c1-6-3-2-5(7)4-6/h2-4H2,1H3
3. InChIKey:SLPUTJFVMJPMKV-UHFFFAOYAM
4. Std. InChI:InChI=1S/C5H9NO/c1-6-3-2-5(7)4-6/h2-4H2,1H3
5. Std. InChIKey:SLPUTJFVMJPMKV-UHFFFAOYSA-N