Cas no 31298-56-3 ((1S,6β)-4α,5α-Dihydroxy-3-[(E)-3-methyl-2-butenylidene]-7-oxabicyclo[4.1.0]heptan-2-one)
![(1S,6β)-4α,5α-Dihydroxy-3-[(E)-3-methyl-2-butenylidene]-7-oxabicyclo[4.1.0]heptan-2-one structure](https://ossimg.kuujia.com/scimg/31500/31298-56-3x500.png)
31298-56-3 structure
Product Name:(1S,6β)-4α,5α-Dihydroxy-3-[(E)-3-methyl-2-butenylidene]-7-oxabicyclo[4.1.0]heptan-2-one
CAS No:31298-56-3
MF:C11H14O4
MW:210.226463794708
CID:314841
Update Time:2024-02-29
(1S,6β)-4α,5α-Dihydroxy-3-[(E)-3-methyl-2-butenylidene]-7-oxabicyclo[4.1.0]heptan-2-one Chemical and Physical Properties
Names and Identifiers
-
- 7-Oxabicyclo[4.1.0]heptan-2-one,4,5-dihydroxy-3-(3-methyl-2-buten-1-ylidene)-, (1S,3E,4S,5S,6S)-
- (1S,6β)-4α,5α-Dihydroxy-3-[(E)-3-methyl-2-butenylidene]-7-oxabicyclo[4.1.0]heptan-2-one
- 7-Oxabicyclo[4.1.0]heptan-2-one, 4,5-dihydroxy-3-(3-methyl-2-butenylidene)-,[1S-(1a,3E,4b,5b,6a)]-
- 7-Oxabicyclo[4.1.0]heptan-2-one,4,5-dihydroxy-3-(3-methyl-2-butenylidene)-, (1S,3E,4S,5S,6S)- (9CI)
- Neopanepoxydone
- CID 101306865
- neo-Panepoxydone
- 7-Oxabicyclo[4.1.0]heptan-2-one, 4,5-dihydroxy-3-(3-methyl-2-buten-1-ylidene)-, (1S,3E,4S,5S,6S)-
-
- Inchi： 1S/C11H14O4/c1-5(2)3-4-6-7(12)9(14)11-10(15-11)8(6)13/h3-4,7,9-12,14H,1-2H3/b6-4+/t7-,9-,10+,11-/m0/s1
- InChI Key： FZFOYVPJRYSIMY-UDOVHQHDSA-N
- SMILES： O1[C@@H]2C(/C(=C/C=C(\C)/C)/[C@@H]([C@@H]([C@H]12)O)O)=O
Computed Properties
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 1
- Complexity: 352
- Topological Polar Surface Area: 70.1
Experimental Properties
- Density: 1.431±0.06 g/cm3(Predicted)
- Boiling Point: 424.3±45.0 °C(Predicted)
- pka: 12.46±0.40(Predicted)
(1S,6β)-4α,5α-Dihydroxy-3-[(E)-3-methyl-2-butenylidene]-7-oxabicyclo[4.1.0]heptan-2-one Related Literature
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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4. Estimating and correcting interference fringes in infrared spectra in infrared hyperspectral imagingGhazal Azarfar,Ebrahim Aboualizadeh,Nicholas M. Walter,Simona Ratti,Camilla Olivieri,Alessandra Norici,Michael Nasse,Achim Kohler,Mario Giordano Analyst, 2018,143, 4674-4683
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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