Cas no 116454-33-2 (4,6-Octadien-2-one,3-methyl-, [R-(E,Z)]- (9CI))
![4,6-Octadien-2-one,3-methyl-, [R-(E,Z)]- (9CI) structure](https://ossimg.kuujia.com/scimg/116500/116454-33-2x500.png)
116454-33-2 structure
Product Name:4,6-Octadien-2-one,3-methyl-, [R-(E,Z)]- (9CI)
CAS No:116454-33-2
MF:C9H14O
MW:138.206862926483
CID:131212
PubChem ID:15921404
Update Time:2025-04-19
4,6-Octadien-2-one,3-methyl-, [R-(E,Z)]- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 4,6-Octadien-2-one,3-methyl-, [R-(E,Z)]- (9CI)
- 4,6-Octadien-2-one, 3-methyl-, [R-(E,Z)]- (9CI)
- (3R,4E,6Z)-3-methylocta-4,6-dien-2-one
- 116454-33-2
-
- Inchi： 1S/C9H14O/c1-4-5-6-7-8(2)9(3)10/h4-8H,1-3H3/b5-4-,7-6+/t8-/m1/s1
- InChI Key： PNFIYBQOUPIIHJ-SOIHFEEHSA-N
- SMILES： O=C(C)[C@@H](/C=C/C=C\C)C
Computed Properties
- Exact Mass: 138.10452
- Monoisotopic Mass: 138.104465066g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 10
- Rotatable Bond Count: 3
- Complexity: 154
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 2
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.1
- Topological Polar Surface Area: 17.1?2
Experimental Properties
- PSA: 17.07
4,6-Octadien-2-one,3-methyl-, [R-(E,Z)]- (9CI) Related Literature
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Jason Wan Lab Chip, 2020,20, 4528-4538
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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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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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