Cas no 80536-46-5 (Isoxazole, 3-methyl-5-pentyl- (9CI))
80536-46-5 structure
Product Name:Isoxazole, 3-methyl-5-pentyl- (9CI)
CAS No:80536-46-5
MF:C9H15NO
MW:153.221502542496
CID:985772
PubChem ID:12745094
Update Time:2025-04-20
Isoxazole, 3-methyl-5-pentyl- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Isoxazole, 3-methyl-5-pentyl- (9CI)
- SCHEMBL2091650
- 80536-46-5
- 3-methyl-5-pentyl-isoxazole
- 3-methyl-5-pentylisoxazole
- Isoxazole, 3-methyl-5-pentyl-
- DB-287751
-
- Inchi： 1S/C9H15NO/c1-3-4-5-6-9-7-8(2)10-11-9/h7H,3-6H2,1-2H3
- InChI Key： ROPFJXUTDQBVMF-UHFFFAOYSA-N
- SMILES： O1C(=CC(C)=N1)CCCCC
Computed Properties
- Exact Mass: 153.115364102g/mol
- Monoisotopic Mass: 153.115364102g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 4
- Complexity: 106
- 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: 26?2
Isoxazole, 3-methyl-5-pentyl- (9CI) Related Literature
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Craig A. Kelly,David R. Rosseinsky Phys. Chem. Chem. Phys., 2001,3, 2086-2090
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Gaurav J. Shah,Eric P.-Y. Chiou,Ming C. Wu,Chang-Jin “CJ” Kim Lab Chip, 2009,9, 1732-1739
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Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Christopher J. Harrison,Kyle J. Berean,Enrico Della Gaspera,Jian Zhen Ou,Richard B. Kaner,Kourosh Kalantar-zadeh,Torben Daeneke Nanoscale, 2016,8, 16276-16283
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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