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CAS Number: 3731-38-2
quinuclidin-3-one

Structure

 quinuclidin-3-one
Name: quinuclidin-3-one
Synonyms:
General Information
Product Number: 3731382
CAS Registry Number: 3731-38-2
Name:
        1-​Azabicyclo[2.2.2]​octan-​3-​one
        3-​Quinuclidinone (6CI,​7CI,​8CI); 3-​Oxoquinuclidine; 3-​Quinuclidone; 4-​Azabicyclo[2.2.2]​octan-​2-​one; NSC 168448 
 
        Deleted CAS Registry Numbers: 29924-​73-​0, 82737-​04-​0
 
Chemical Formula: C7H11NO
Exact Mass: 125.08
Molecular Weight: 125.17
m/z: 125.08 (100.0%), 126.09 (7.7%)
Elemental Analysis: C, 67.17; H, 8.86; N, 11.19; O, 12.78
 
InChI: InChI=1S/C7H11NO/c9-7-5-8-3-1-6(7)2-4-8/h6H,1-5H2
InChIKey: ZKMZPXWMMSBLNO-UHFFFAOYSA-N
Canonical SMILES : C1CN2CCC1C(=O)C2
 
Thermal Properties Value Condition Note
Melting Point 294-296 °C   (7)CAS
Melting Point 200 °C   (8)CAS
Melting Point 147-148 °C   (9)CAS
Melting Point 130-133 °C   (10)CAS

Specification

98%
References
  1. (1) Wei, Yin; Journal of the American Chemical Society 2008, V130(11), P3473-3477 CAPLUS
  2. (2) Castro, Enrique A.; Journal of Physical Organic Chemistry 2009, V22(5), P443-448 CAPLUS
  3. (3) Castro, Enrique A.; Journal of Physical Organic Chemistry 2008, V21(2), P102-107 CAPLUS
  4. (4) Van Binst, G.; Organic Magnetic Resonance 1972, V4(5), P625-31 CAPLUS
  5. (5) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
  6. (6) Luithle, Joachim; WO 2003078430 A1 2003 CAPLUS
  7. (7) Grob, C. A.; Helvetica Chimica Acta 1963, V46(7), P2658-66 CAPLUS
  8. (8) Lukes, R.; Collection of Czechoslovak Chemical Communications 1949, V14, P665-78 CAPLUS
  9. (9) Sternbach, Leo H.; US 2648667 1953 CAPLUS
  10. (10) Vorob'eva, V. Ya.; US 3342828 1967 CAPLUS
  11. (11) Vorob'eva, V. Ya.; Khimiko-Farmatsevticheskii Zhurnal 1979, V13(7), P86-90 CAPLUS
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