Cas no 122279-81-6 (Aconitan-1-one,20-ethyl-8-hydroxy-4-methyl-14-methylene- (9CI))
122279-81-6 structure
Product Name:Aconitan-1-one,20-ethyl-8-hydroxy-4-methyl-14-methylene- (9CI)
CAS No:122279-81-6
MF:C22H31NO2
MW:341.487046480179
CID:208829
Update Time:2024-03-01
Aconitan-1-one,20-ethyl-8-hydroxy-4-methyl-14-methylene- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Aconitan-1-one,20-ethyl-8-hydroxy-4-methyl-14-methylene- (9CI)
- (+)-Actaline
- 2H-12,3,6a-Ethanylylidene-7,9-methanonaphth[2,3-b]azocine,aconitan-1-one deriv.
- Actaline
- Aconitan-1-one, 20-ethyl-8-hydroxy-4-methyl-14-methylene- (9CI)
-
- Inchi： 1S/C22H31NO2/c1-4-23-11-20(3)7-6-17(24)22-14-9-13-5-8-21(25,18(14)12(13)2)15(19(22)23)10-16(20)22/h13-16,18-19,25H,2,4-11H2,1,3H3/t13?,14-,15+,16-,18+,19-,20+,21+,22-/m1/s1
- InChI Key： MRFZNDSMJQCLFO-XISVLXBNSA-N
- SMILES： O=C1CC[C@]2(CN([C@]3([H])[C@@]4([H])[C@]5(CCC6([H])C([C@@]5([H])[C@@]([H])(C6)[C@]31[C@]2([H])C4)=C)O)CC)C
Computed Properties
- Exact Mass: 272.08309
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 25
- XLogP3: 1.808
Experimental Properties
- Density: 1.22±0.1 g/cm3(Predicted)
- Boiling Point: 486.1±45.0 °C(Predicted)
- PSA: 52.54
- pka: 14.35±0.40(Predicted)
Aconitan-1-one,20-ethyl-8-hydroxy-4-methyl-14-methylene- (9CI) Related Literature
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Nduka Ikpo,Jenna C. Flogeras,Francesca M. Kerton Dalton Trans., 2013,42, 8998-9006
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Ruili Liu,Mengping Gao,Jing Zhang,Zhilian Li,Jinyang Chen,Ping Liu,Dongqing Wu RSC Adv., 2015,5, 24205-24209
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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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Raktani Bikshapathi,Sai Prathima Parvathaneni,Vaidya Jayathirtha Rao Green Chem., 2017,19, 4446-4450
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