Cas no 89296-72-0 (Hexanoic acid, 2-propyl-, 1-iodoethyl ester)
89296-72-0 structure
Product Name:Hexanoic acid, 2-propyl-, 1-iodoethyl ester
CAS No:89296-72-0
MF:C11H21IO2
MW:312.187716245651
CID:604971
PubChem ID:71323478
Update Time:2025-04-19
Hexanoic acid, 2-propyl-, 1-iodoethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Hexanoic acid, 2-propyl-, 1-iodoethyl ester
- 1-iodoethyl 2-propylhexanoate
- DTXSID80753067
- 89296-72-0
-
- Inchi： 1S/C11H21IO2/c1-4-6-8-10(7-5-2)11(13)14-9(3)12/h9-10H,4-8H2,1-3H3
- InChI Key： LRBFRWWXJIFXIV-UHFFFAOYSA-N
- SMILES： IC(C)OC(C(CCC)CCCC)=O
Computed Properties
- Exact Mass: 312.05863g/mol
- Monoisotopic Mass: 312.05863g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 8
- Complexity: 159
- 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: 4.7
- Topological Polar Surface Area: 26.3?2
Hexanoic acid, 2-propyl-, 1-iodoethyl ester Related Literature
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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Li-Hua Gan,Rui Wu,Jian-Lei Tian,Patrick W. Fowler Phys. Chem. Chem. Phys., 2017,19, 419-425
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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