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CAS Number: 6656-60-6
2-oxopropyl benzoate

Structure

2-oxopropyl benzoate
Name: 2-oxopropyl benzoate
Synonyms:
General Information
Product Number: 6656606
CAS Registry Number:
6656-60-6
Name:
2-​Propanone, 1-​(benzoyloxy)​-
2-​Propanone, hydroxy-​, benzoate (7CI,​8CI); (Benzoyloxy)​acetone; 1-​(Benzoyloxy)​-​2-​propanone; 2-​Oxopropyl benzoate; 3-​(Benzoyloxy)​-​2-​propanone; Acetylmethyl benzoate; Benzoic acid acetonyl ester; NSC 5667 
 
Chemical Formula: C10H10O3
Exact Mass: 178.06
Molecular Weight: 178.18
m/z: 178.06 (100.0%), 179.07 (11.0%), 180.07 (1.2%)
Elemental Analysis: C, 67.41; H, 5.66; O, 26.94
 
InChI: InChI=1S/C10H10O3/c1-8(11)7-13-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3
InChIKey: JJANSRGIKCRCFG-UHFFFAOYSA-N
Canonical SMILES : CC(=O)COC(=O)C1=CC=CC=C1
 
Thermal Properties Value Condition Note
Boiling Point 143 °C Press: 10 Torr (1)CAS
Boiling Point 116 °C Press: 1.5 Torr (2)CAS
Boiling Point 115-119 °C Press: 0.3 Torr (3)CAS
Boiling Point 101-102 °C Press: 2 Torr (4)IC
Boiling Point 101-102 °C Press: 2 Torr (5)CAS
Boiling Point 100 °C Press: 0.1 Torr (6)IC
Boiling Point 95-96 °C Press: 0.15 Torr (7)CAS
Melting Point 100-103 °C   (11)CAS
Melting Point 60-61 °C   (12)CAS
Melting Point 24 °C   (1)CAS
Melting Point 23-24 °C   (7)CAS

Specification

98%

References
  1. (1) Tschesche, Rudolf; Chemische Berichte 1955, V88, P81-90 CAPLUS
  2. (2) Graham, William; GB 1030391 1966 CAPLUS
  3. (3) Lawesson, Sven Olov; Arkiv foer Kemi 1961, V17, P441-56 CAPLUS
  4. (4) Heinisch, Gottfried; Monatshefte fuer Chemie 1988, V119(2), P253-62 CAPLUS
  5. (5) Strause, Sterling F.; Journal of the American Chemical Society 1956, V78, P136-9 CAPLUS
  6. (6) Pero, Richard W.; Journal of Medicinal Chemistry 1977, V20(5), P644-7 CAPLUS
  7. (7) Schaetzle, Elsbeth; Helvetica Chimica Acta 1963, V46(6), P2418-24 CAPLUS
  8. (8) Yi, Chae S.; Organometallics 2009, V28(22), P6585-6592 CAPLUS
  9. (9) Hiett, Nicholas P.; Journal of Organometallic Chemistry 2010, V696(1), P378-387 CAPLUS
  10. (10) WSS: Spectral data were obtained from Wiley Subscription Services, Inc. (US)
  11. (11) Wehrmeister, Herbert L.; US 3128295 1964 CAPLUS
  12. (12) Risaliti, A.; Bollettino Scientifico della Facolta di Chimica Industriale di Bologna 1964, V22(2), P61-5 CAPLUS
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