Cas no 5726-22-7 (Pentanoicacid, 2-methylcyclohexyl ester)
5726-22-7 structure
Product Name:Pentanoicacid, 2-methylcyclohexyl ester
CAS No:5726-22-7
MF:C12H22O2
MW:198.301884174347
CID:385847
PubChem ID:228764
Update Time:2025-04-19
Pentanoicacid, 2-methylcyclohexyl ester Chemical and Physical Properties
Names and Identifiers
-
- Pentanoicacid, 2-methylcyclohexyl ester
- 2-methylcyclohexyl pentanoate
- Valeriansaeure-<2-methyl-cyclohexylester>
- NSC-21886
- 5726-22-7
- DTXSID10972749
- NSC21886
-
- Inchi： 1S/C12H22O2/c1-3-4-9-12(13)14-11-8-6-5-7-10(11)2/h10-11H,3-9H2,1-2H3
- InChI Key： MIGMVMOWKWRKCV-UHFFFAOYSA-N
- SMILES： O(C(CCCC)=O)C1CCCCC1C
Computed Properties
- Exact Mass: 198.16200
- Monoisotopic Mass: 198.162
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 5
- Complexity: 177
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.7
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- Density: 0.93
- Boiling Point: 244.3°Cat760mmHg
- Flash Point: 102.4°C
- Refractive Index: 1.451
- PSA: 26.30000
- LogP: 3.29850
Pentanoicacid, 2-methylcyclohexyl ester Related Literature
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Qiao Song,Angela Bamesberger,Lingyun Yang,Haley Houtwed,Haishi Cao Analyst, 2014,139, 3588-3592
-
Xiaoming Liu,Zachary D. Hood,Wangda Li,Donovan N. Leonard,Arumugam Manthiram,Miaofang Chi J. Mater. Chem. A, 2021,9, 2111-2119
-
Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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