Cas no 100612-64-4 (5-oxohexan-2-yl Benzoate)
5-oxohexan-2-yl Benzoate structure
Product Name:5-oxohexan-2-yl Benzoate
CAS No:100612-64-4
MF:C13H16O3
MW:220.264344215393
CID:1127026
PubChem ID:10900134
Update Time:2025-04-20
5-oxohexan-2-yl Benzoate Chemical and Physical Properties
Names and Identifiers
-
- 5-oxohexan-2-yl Benzoate
- 2-Hexanone, 5-(benzoyloxy)-
- 5-benzoyloxy-2-hexanone
- 5-benzoyloxy-hexan-2-one
- ACMC-20m3p5
- 5-Benzoyloxy-hexan-2-on
- CTK0G8747
- 2-Hexanone, 5-(benzoyloxy)-; 5-benzoyloxy-2-hexanone; 5-benzoyloxy-hexan-2-one; ACMC-20m3p5; 5-Benzoyloxy-hexan-2-on; CTK0G8747;
- DTXSID90447703
- 100612-64-4
-
- Inchi： 1S/C13H16O3/c1-10(14)8-9-11(2)16-13(15)12-6-4-3-5-7-12/h3-7,11H,8-9H2,1-2H3
- InChI Key： XEYHBFFMDNLBAU-UHFFFAOYSA-N
- SMILES： O(C(C1C=CC=CC=1)=O)C(C)CCC(C)=O
Computed Properties
- Exact Mass: 220.10998
- Monoisotopic Mass: 220.109944368g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 6
- Complexity: 242
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.8
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37
5-oxohexan-2-yl Benzoate Related Literature
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
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Joseph W. Bennett,Diamond T. Jones,Blake G. Hudson,Joshua Melendez-Rivera,Robert J. Hamers,Sara E. Mason Environ. Sci.: Nano, 2020,7, 1642-1651
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Dhirendra K. Chaudhary,Pramendra Kumar,Lokendra Kumar RSC Adv., 2016,6, 94731-94738
100612-64-4 (5-oxohexan-2-yl Benzoate) Related Products
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