Cas no 54808-90-1 ((4aS,8aR)-5,5,8a-trimethyloctahydronaphthalen-2(1H)-one)
54808-90-1 structure
Product Name:(4aS,8aR)-5,5,8a-trimethyloctahydronaphthalen-2(1H)-one
CAS No:54808-90-1
MF:C13H22O
MW:194.313184261322
CID:1590957
PubChem ID:10987151
Update Time:2025-04-21
(4aS,8aR)-5,5,8a-trimethyloctahydronaphthalen-2(1H)-one Chemical and Physical Properties
Names and Identifiers
-
- (4aS,8aR)-5,5,8a-trimethyloctahydronaphthalen-2(1H)-one
- 2(1H)-naphthalenone, octahydro-5,5,8a-trimethyl-, (4aS,8aR)-
- LogP
- SCHEMBL10825621
- DTXSID301200361
- 54808-90-1
- (4aS,8aR)-Octahydro-5,5,8a-trimethyl-2(1H)-naphthalenone
-
- Inchi： 1S/C13H22O/c1-12(2)7-4-8-13(3)9-10(14)5-6-11(12)13/h11H,4-9H2,1-3H3/t11-,13+/m0/s1
- InChI Key： YZILXDJWJHJLAM-WCQYABFASA-N
- SMILES： O=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1
Computed Properties
- Exact Mass: 194.16716
- Monoisotopic Mass: 194.167065321g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 1
- Heavy Atom Count: 14
- Rotatable Bond Count: 0
- Complexity: 254
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.5
- Topological Polar Surface Area: 17.1?2
Experimental Properties
- Density: 0.934
- Boiling Point: 260.169°C at 760 mmHg
- Flash Point: 103.757°C
- Refractive Index: 1.472
- PSA: 17.07
(4aS,8aR)-5,5,8a-trimethyloctahydronaphthalen-2(1H)-one Related Literature
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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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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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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5. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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