Cas no 1333-89-7 (Abitol)
Abitol structure
Product Name:Abitol
CAS No:1333-89-7
MF:C20H36O
MW:292.49924659729
CID:233279
PubChem ID:22812306
Update Time:2025-04-19
Abitol Chemical and Physical Properties
Names and Identifiers
-
- Abitol
- HYDROABIETYLALCOHOL
- SCHEMBL15362813
- UNII-82G60Q5E7C
- 82G60Q5E7C
- 1333-89-7
- [(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol
-
- Inchi： 1S/C20H36O/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h14-18,21H,5-13H2,1-4H3/t15-,16+,17-,18-,19+,20+/m0/s1
- InChI Key： KBAYQFWFCOOCIC-GNVSMLMZSA-N
- SMILES： OC[C@@]1(C)CCC[C@]2(C)[C@H]3CC[C@H](C(C)C)C[C@H]3CC[C@H]21
Computed Properties
- Exact Mass: 290.26112
- Monoisotopic Mass: 290.261
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 21
- Rotatable Bond Count: 2
- Complexity: 424
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 3
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 6.7
- Topological Polar Surface Area: 20.2?2
Experimental Properties
- PSA: 20.23
Abitol Related Literature
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Yukiya Kitayama Polym. Chem., 2014,5, 2784-2792
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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