Cas no 76798-27-1 (Benzenehexanoic acid, a,g,e-trioxo-, methyl ester)
76798-27-1 structure
Product Name:Benzenehexanoic acid, a,g,e-trioxo-, methyl ester
CAS No:76798-27-1
MF:C13H12O5
MW:248.231384277344
CID:573269
PubChem ID:15578434
Update Time:2025-04-19
Benzenehexanoic acid, a,g,e-trioxo-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzenehexanoic acid, a,g,e-trioxo-, methyl ester
- methyl 2,4,6-trioxo-6-phenylhexanoate
- methyl alpha,gamma,.epsilon.-trioxobenzenehexanoate
- Methyl alpha,gamma,epsilon-trioxobenzenehexanoate
- SCHEMBL11090926
- DTXSID00998115
- 76798-27-1
- NS00058623
- EINECS 278-552-9
-
- Inchi： 1S/C13H12O5/c1-18-13(17)12(16)8-10(14)7-11(15)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
- InChI Key： UHBQYIPCSNKCFU-UHFFFAOYSA-N
- SMILES： O=C(CC(C(=O)OC)=O)CC(C1C=CC=CC=1)=O
Computed Properties
- Exact Mass: 248.06847348g/mol
- Monoisotopic Mass: 248.06847348g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 18
- Rotatable Bond Count: 7
- Complexity: 352
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.4
- Topological Polar Surface Area: 77.5?2
Benzenehexanoic acid, a,g,e-trioxo-, methyl ester Related Literature
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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