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Pelletierine
[CAS# 4396-01-4]

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Identification
Name Pelletierine
Synonyms 1-(2-Piperidyl)Propan-2-One; 1-(2-Piperidinyl)Propan-2-One; 1-(2-Piperidyl)Acetone
Molecular Structure CAS#: 4396-01-4, Pelletierine
Molecular Formula C8H15NO
Molecular Weight 141.21
CAS Registry Number 4396-01-4 (2858-66-4)
EINECS 224-523-0
SMILES C(C1CCCCN1)C(C)=O
InChI 1S/C8H15NO/c1-7(10)6-8-4-2-3-5-9-8/h8-9H,2-6H2,1H3
InChIKey JEIZLWNUBXHADF-UHFFFAOYSA-N
Properties
Density 0.919g/cm3 (Cal.)
Boiling point 195°C at 760 mmHg (Cal.)
Flash point 74.256°C (Cal.)
References
(1) Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493
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