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30818-11-2

Basic Information
CAS No.: 30818-11-2
Name: Ethanone, 1-(4-piperidinyl)- (9CI)
Article Data: 6
Molecular Structure:
Molecular Structure of 30818-11-2 (Ethanone, 1-(4-piperidinyl)- (9CI))
Formula: C7H13NO
Molecular Weight: 127.186
Synonyms: Ketone, methyl 4-piperidyl (7CI,8CI);4-Acetylpiperidine;Methyl 4-piperidyl ketone;1-piperidin-4-ylethanone;
Density: 0.95 g/cm3
Boiling Point: 201.6 °C at 760 mmHg
Flash Point: 86.1 °C
PSA: 29.10000
LogP: 0.90380
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  • Ethanone,1-(4-piperidinyl)-(9CI) CAS No.30818-11-2

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Specification

The Ethanone, 1-(4-piperidinyl)-, with the CAS registry number 30818-11-2, has the systematic name of 1-piperidin-4-ylethanone. It belongs to the product category of Acetyl Group. And the molecular formula of the chemical is C7H13NO.

The characteristics of Ethanone, 1-(4-piperidinyl)- are as followings: (1)ACD/LogP: 0.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -3.05; (4)ACD/LogD (pH 7.4): -2.64; (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): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 20.31 Å2; (13)Index of Refraction: 1.445; (14)Molar Refractivity: 35.61 cm3; (15)Molar Volume: 133.7 cm3; (16)Polarizability: 14.11×10-24cm3; (17)Surface Tension: 29.6 dyne/cm; (18)Density: 0.95 g/cm3; (19)Flash Point: 86.1 °C; (20)Enthalpy of Vaporization: 43.78 kJ/mol; (21)Boiling Point: 201.6 °C at 760 mmHg; (22)Vapour Pressure: 0.305 mmHg at 25°C.  

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(C)C1CCNCC1
(2)InChI: InChI=1/C7H13NO/c1-6(9)7-2-4-8-5-3-7/h7-8H,2-5H2,1H3
(3)InChIKey: STNLQJRBZHAGSO-UHFFFAOYAT