Cas no 72230-90-1 ((1R,3R,4S,5S)-3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane)
![(1R,3R,4S,5S)-3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane structure](https://ossimg.kuujia.com/scimg/72500/72230-90-1x500.png)
72230-90-1 structure
Product Name:(1R,3R,4S,5S)-3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane
CAS No:72230-90-1
MF:C13H24O
MW:196.329064369202
CID:1757740
PubChem ID:20561545
Update Time:2025-04-21
(1R,3R,4S,5S)-3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane Chemical and Physical Properties
Names and Identifiers
-
- (1R,3R,4S,5S)-3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane
- (1S,2R,4R,6S)-2-butyl-4,6-dimethyl-3-oxabicyclo[2.2.2]octane
- 3-Butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane
- DTXSID70888115
- 2-Oxabicyclo[2.2.2]octane, 3-butyl-1,5-dimethyl-
- SCHEMBL11310190
- 72230-90-1
- 3-n-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane
-
- Inchi： 1S/C13H24O/c1-4-5-6-12-11-7-8-13(3,14-12)9-10(11)2/h10-12H,4-9H2,1-3H3
- InChI Key： SENDFKGNJBUEOA-UHFFFAOYSA-N
- SMILES： O1C(CCCC)C2CCC1(C)CC2C
Computed Properties
- Exact Mass: 196.18282
- Monoisotopic Mass: 196.182715385g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 14
- Rotatable Bond Count: 3
- Complexity: 201
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 4
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.9
- Topological Polar Surface Area: 9.2?2
Experimental Properties
- PSA: 9.23
(1R,3R,4S,5S)-3-butyl-1,5-dimethyl-2-oxabicyclo[2.2.2]octane Related Literature
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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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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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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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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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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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