Cas no 57110-46-0 (5-Azuleneacetic acid,1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-a-methylene-, (5S,8S,8aS)-)
57110-46-0 structure
Product Name:5-Azuleneacetic acid,1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-a-methylene-, (5S,8S,8aS)-
CAS No:57110-46-0
MF:C15H22O2
MW:234.333984851837
CID:378740
PubChem ID:171568
Update Time:2025-04-19
5-Azuleneacetic acid,1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-a-methylene-, (5S,8S,8aS)- Chemical and Physical Properties
Names and Identifiers
-
- 5-Azuleneacetic acid,1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-a-methylene-, (5S,8S,8aS)-
- 2-[(5S,8S,8aS)-3,8-dimethyl-1,2,4,5,6,7,8,8a-octahydroazulen-5-yl]prop-2-enoic acid
- aciphyllic acid
- 5-Azuleneacetic acid, 1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-alpha-methylene-, (5S-(5alpha,8beta,8aalpha))-
- 57110-46-0
- DTXSID50205740
-
- Inchi： 1S/C15H22O2/c1-9-4-6-12(11(3)15(16)17)8-14-10(2)5-7-13(9)14/h9,12-13H,3-8H2,1-2H3,(H,16,17)/t9-,12-,13-/m0/s1
- InChI Key： HEIJYTOSZVGQPT-XDTLVQLUSA-N
- SMILES： OC(C(=C)[C@H]1CC[C@H](C)[C@@H]2CCC(C)=C2C1)=O
Computed Properties
- Exact Mass: 234.16206
- Monoisotopic Mass: 234.161979940g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 17
- Rotatable Bond Count: 2
- Complexity: 378
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.3
- Topological Polar Surface Area: 37.3?2
Experimental Properties
- PSA: 37.3
5-Azuleneacetic acid,1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-a-methylene-, (5S,8S,8aS)- Related Literature
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
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R. M. Pemberton,J. P. Hart,T. T. Mottram Analyst, 2001,126, 1866-1871
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
57110-46-0 (5-Azuleneacetic acid,1,2,4,5,6,7,8,8a-octahydro-3,8-dimethyl-a-methylene-, (5S,8S,8aS)-) Related Products
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