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(−)-α-Cedrene - ≥95.0% (sum of enantiomers, GC), high purity , CAS No.469-61-4
Basic Description
Synonyms
CHEBI:10216 | LEVO-.ALPHA.-CEDRENE | Laevo-alpha-cedrene | 1H-3a,7-Methanoazulene, 2,3,4,7,8,8a-hexahydro-3,6,8,8-tetramethyl-,(3R,3aS,7S,8aS)- | (3R,3aS,7S,8aS)-3,6,8,8-Tetramethyl-2,3,4,7,8,8a-hexahydro-1H-3a,7-methanoazulene | DTXSID0047032 | (3R-(3alp
Specifications & Purity
≥95%(GC), sum of enantiomers
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Lipids and lipid-like molecules
Class
Prenol lipids
Subclass
Sesquiterpenoids
Intermediate Tree Nodes
Not available
Direct Parent
Cedrane and isocedrane sesquiterpenoids
Alternative Parents
Polycyclic hydrocarbons Branched unsaturated hydrocarbons Cyclic olefins Unsaturated aliphatic hydrocarbons
Molecular Framework
Aliphatic homopolycyclic compounds
Substituents
Cedrane sesquiterpenoid - Branched unsaturated hydrocarbon - Polycyclic hydrocarbon - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Hydrocarbon - Aliphatic homopolycyclic compound
Description
This compound belongs to the class of organic compounds known as cedrane and isocedrane sesquiterpenoids. These are sesquiternoids with a structure based on the cedrane or the isocedrane skeleton. Cedrane is a tricyclic molecules a 3,6,8,8-tetramethyl-1H-3a,7-methano-azulene moiety. Isocedrane is a rearranged cedrane arising from the migration of methyl group moved from the 6-position to the 4-position.
External Descriptors
Cedrane and isocedrane sesquiterpenoids
Data sources
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.
Names and Identifiers
Pubchem Sid
504764141
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/504764141
IUPAC Name
(1S,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene
INCHI
InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15+/m1/s1
InChIKey
IRAQOCYXUMOFCW-OSFYFWSMSA-N
Smiles
CC1CCC2C13CC=C(C(C3)C2(C)C)C
Isomeric SMILES
C[C@@H]1CC[C@@H]2[C@]13CC=C([C@H](C3)C2(C)C)C
Molecular Weight
204.35
Reaxy-Rn
2044294
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2044294&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Flash Point(°C)
110.2℃
Boil Point(°C)
262.5℃ at 760 mmHg
Molecular Weight
204.350 g/mol
XLogP3
4.600
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Rotatable Bond Count
0
Exact Mass
204.188 Da
Monoisotopic Mass
204.188 Da
Topological Polar Surface Area
0.000 Ų
Heavy Atom Count
15
Formal Charge
0
Complexity
323.000
Isotope Atom Count
0
Defined Atom Stereocenter Count
4
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
The total count of all stereochemical bonds
0
Covalently-Bonded Unit Count
1
Citations of This Product
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1 Citations
F2327470