Cas no 660398-05-0 ( )
structure
Product Name:
CAS No:660398-05-0
MF:C12H13NO
MW:187.237723112106
CID:963039
PubChem ID:45091399
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
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- Isoquinoline, 7-(1-methylethoxy)- (9CI)
- DB-287686
- 7-Isopropoxyisoquinoline
- Isoquinoline, 7-(1-methylethoxy)-
- 660398-05-0
-
-
- Inchi： 1S/C12H13NO/c1-9(2)14-12-4-3-10-5-6-13-8-11(10)7-12/h3-9H,1-2H3
- InChI Key： IFYSEPKNNJHKGH-UHFFFAOYSA-N
- SMILES： O(C1C=CC2C=CN=CC=2C=1)C(C)C
Computed Properties
- Exact Mass: 187.09979
- Monoisotopic Mass: 187.1
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 181
- 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: 3
- Topological Polar Surface Area: 22.1A^2
Experimental Properties
- PSA: 22.12
Related Literature
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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5. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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