Cas no 136415-85-5 (Benzoic acid, 3-(3-oxopropyl)-, 1-methylethyl ester)
136415-85-5 structure
Product Name:Benzoic acid, 3-(3-oxopropyl)-, 1-methylethyl ester
CAS No:136415-85-5
MF:C13H16O3
MW:220.264344215393
CID:1246131
Update Time:2024-08-04
Benzoic acid, 3-(3-oxopropyl)-, 1-methylethyl ester Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid, 3-(3-oxopropyl)-, 1-methylethyl ester
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- Inchi： 1S/C13H16O3/c1-10(2)16-13(15)12-7-3-5-11(9-12)6-4-8-14/h3,5,7-10H,4,6H2,1-2H3
- InChI Key： KSMVCPWBIOOMGQ-UHFFFAOYSA-N
- SMILES： C(OC(C)C)(=O)C1=CC=CC(CCC=O)=C1
Computed Properties
- Exact Mass: 220.10998
Experimental Properties
- Density: 1.062±0.06 g/cm3(Predicted)
- Boiling Point: 322.5±25.0 °C(Predicted)
- PSA: 43.37
Benzoic acid, 3-(3-oxopropyl)-, 1-methylethyl ester Related Literature
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Qiyuan Wu,Shangmin Xiong,Peichuan Shen,Shen Zhao,Alexander Orlov Catal. Sci. Technol., 2015,5, 2059-2064
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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