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(+) -Nootkatone

CAT: 0127-OR1026744-02Size: 5 gDry Ice: NoHazardous: No
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CAT#:0127-OR1026744-02Size:5 g
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CAS Number
4674-50-4
Synonyms
(4R,4aS,6R) -4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Purity
98%
Smiles
CC1CC(=O)C=C2C1(CC(CC2)C(=C)C)C

Chemical Information

(+)-Nootkatone

(+)-nootkatone is a sesquiterpenoid that is 4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one which is substituted by methyl groups at positions 4 and 4a, and by an isopropenyl group at position 6 (the 4R,4aS,6R stereoisomer). It has a role as a fragrance, an insect repellent and a plant metabolite. It is a sesquiterpenoid, a carbobicyclic compound and an enone.

CAS Number4674-50-4
PubChem CID1268142
IUPAC Name(4R,4aS,6R)-4,4a-dimethyl-6-prop-1-en-2-yl-3,4,5,6,7,8-hexahydronaphthalen-2-one
Molecular FormulaC15H22O
Molecular Weight218.33
XLogP3.9
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count16
Formal Charge0
Complexity364
SMILES
C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C
InChI
InChI=1S/C15H22O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h8,11-12H,1,5-7,9H2,2-4H3/t11-,12-,15+/m1/s1
InChIKey
WTOYNNBCKUYIKC-JMSVASOKSA-N
Chemical Structure
2D Structure
2D structure of (+)-Nootkatone
CAS: 4674-50-4
CID: 1268142
Formula: C15H22O
MW: 218.33
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight218.33
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass218.167065321
Monoisotopic Mass218.167065321
Topological Polar Surface Area17.1 Ų
Heavy Atom Count16
Formal Charge0
Complexity364
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
RM-N223000-01(+) -Nootkatone
GTR19159460-01Nootkatone
300686Nootkatone, (+) -
A22352-500Nootkatone 500mg
A22352-100Nootkatone 100mg
HY-N2195R-01Nootkatone (Standard)
A22352-1000Nootkatone 1g
A22352-50Nootkatone 50mg
RM-N223001-01Nootkatone Impurity 1

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