Cas no 116454-34-3 (4,6-Octadien-2-one,3-methyl-, [S-(E,E)]- (9CI))
![4,6-Octadien-2-one,3-methyl-, [S-(E,E)]- (9CI) structure](https://ossimg.kuujia.com/scimg/116500/116454-34-3x500.png)
116454-34-3 structure
Product Name:4,6-Octadien-2-one,3-methyl-, [S-(E,E)]- (9CI)
CAS No:116454-34-3
MF:C9H14O
MW:138.206862926483
CID:131213
PubChem ID:15921405
Update Time:2025-04-19
4,6-Octadien-2-one,3-methyl-, [S-(E,E)]- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 4,6-Octadien-2-one,3-methyl-, [S-(E,E)]- (9CI)
- 4,6-Octadien-2-one, 3-methyl-, [S-(E,E)]- (9CI)
- 116454-34-3
- (3S,4E,6E)-3-Methylocta-4,6-dien-2-one
- 4,6-Octadien-2-one,3-methyl-,[s-(E,E)]-(9ci)
-
- Inchi： 1S/C9H14O/c1-4-5-6-7-8(2)9(3)10/h4-8H,1-3H3/b5-4+,7-6+/t8-/m0/s1
- InChI Key： PNFIYBQOUPIIHJ-MBFKRBPYSA-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-, [S-(E,E)]- (9CI) Related Literature
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Dan Yang,Yanping Zhou,Xianhong Rui,Jixin Zhu,Ziyang Lu,Eileen Fong,Qingyu Yan RSC Adv., 2013,3, 14960-14962
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Jonas Kind,Lukas Kaltschnee,Martin Leyendecker,Christina M. Thiele Chem. Commun., 2016,52, 12506-12509
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