Cas no 510-35-0 ( )
structure
Product Name:
Chemical and Physical Properties
Names and Identifiers
-
- Santonic acid
- (S)-2-((3aR)-4.7-Dioxo-1c.6c-dimethyl-(8acH)-octahydro-3H-1t.5t-cyclo-azulenyl-(3ar))-propionsaeure
- Aids127043
- Aids-127043
- Nsc138622
- Santonsaeure
- 1, hexahydro-.alpha.,3a,5-trimethyl-6,8-dioxo-
- 1,4-Methanoindan-1-acetic acid, hexahydro-.alpha.,3a,5-trimethyl-6,8-dioxo-
- MLS002920454
- NSC-138624
- 1,4-Methano-1H-indene-1-acetic acid, octahydro-.alpha.,3a,5-trimethyl-6,8-dioxo-, [1R-[1.alpha.,1(S*),3a.beta.,4.alpha.,5.alpha.,7a.beta.]]-
- DTXCID1026871
- NSC-138622
- Tox21_112747
- Q7420590
- DTXSID3046871
- 34167-05-0
- SMR001798045
- 2-[dimethyl(dioxo)[?]yl]propanoic acid
- 510-35-0
- 1, octahydro-.alpha.,3a,5-trimethyl-6,8-dioxo-, [1R-[1.alpha.,1(S*),3a.beta.,4.alpha.,5.alpha.,7a.beta.]]-
- CAS-510-35-0
- CHEMBL1992757
- 2-(1,5-dimethyl-4,7-dioxo-8-tricyclo[4.4.0.02,8]decanyl)propanoic acid
- SCHEMBL2547369
- NSC138624
- NCGC00181141-01
- 1,4-Methano-1H-indene-1-acetic acid, octahydro-.alpha.,3a,5-trimethyl-6,8-dioxo-, [1R-[1.alpha.,1(S*),} 3a.beta.,4.alpha.,5.alpha.,7a.beta.]]-
-
-
- Inchi： 1S/C15H20O4/c1-7-9(16)6-10-14(3)4-5-15(10,8(2)13(18)19)12(17)11(7)14/h7-8,10-11H,4-6H2,1-3H3,(H,18,19)
- InChI Key： UNPYYTKZOHYHMZ-UHFFFAOYSA-N
- SMILES： CC(C12C(=O)C3C(C1CC(C3C)=O)(C)CC2)C(=O)O
Computed Properties
- Exact Mass: 264.13600
- Monoisotopic Mass: 264.136
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 19
- Rotatable Bond Count: 2
- Complexity: 496
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 6
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 71.4A^2
- XLogP3: 1.2
Experimental Properties
- Density: 1.266
- Melting Point: 170-172°
- Boiling Point: bp15 285°
- Flash Point: 230.6°C
- Refractive Index: 1.556
- PSA: 71.44000
- LogP: 1.91760
- Specific Rotation: D20 -74.0° (chloroform)
Related Literature
-
Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
-
Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
-
Priyambada Nayak,Tanmaya Badapanda,Anil Kumar Singh,Simanchalo Panigrahi RSC Adv., 2017,7, 16319-16331
-
Xiaofeng Lin RSC Adv., 2016,6, 9002-9006
-
Lei Yang,Yuan Zeng,Haibo Wu,Chunwu Zhou,Lei Tao J. Mater. Chem. B, 2020,8, 1383-1388
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