Cas no 670241-72-2 (Benzoesure-isononylester)
Benzoesure-isononylester structure
Product Name:Benzoesure-isononylester
CAS No:670241-72-2
MF:C16H24O2
MW:248.360565185547
CID:965193
PubChem ID:53673956
Update Time:2024-03-01
Benzoesure-isononylester Chemical and Physical Properties
Names and Identifiers
-
- Benzoesure-isononylester
- Vestinol(R) INB
-
- Inchi： 1S/C16H24O2/c1-14(2)10-6-3-4-9-13-18-16(17)15-11-7-5-8-12-15/h5,7-8,11-12,14H,3-4,6,9-10,13H2,1-2H3
- InChI Key： BBVARVTURNYWGV-UHFFFAOYSA-N
- SMILES： O(C(C1C=CC=CC=1)=O)CCCCCCC(C)C
Computed Properties
- Exact Mass: 248.177630004g/mol
- Monoisotopic Mass: 248.177630004g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 18
- Rotatable Bond Count: 9
- Complexity: 217
- 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: 6.3
- Topological Polar Surface Area: 26.3?2
Benzoesure-isononylester Related Literature
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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