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Geranylacetone

CAT: 0127-BUP16489-02Size: 2 gDry Ice: NoHazardous: No
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CAS Number
3796-70-1
Synonyms
Geranyl acetone
Purity
=98%
Smiles
C(\CCC=C(C)C)(=C/CCC(C)=O)/C

Chemical Information

Geranylacetone

Geranyl acetone is a monoterpene ketone in which an (E)-geranyl group is bonded to one of the alpha-methyls of acetone. It is a component of essential oils from various plants including Nelumbo nucifera. It has a role as a volatile oil component, a flavouring agent, a fragrance and a plant metabolite. It contains a geranyl group.

CAS Number3796-70-1
PubChem CID1549778
IUPAC Name(5E)-6,10-dimethylundeca-5,9-dien-2-one
Molecular FormulaC13H22O
Molecular Weight194.31
XLogP3.7
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Heavy Atom Count14
Formal Charge0
Complexity230
SMILES
CC(=CCC/C(=C/CCC(=O)C)/C)C
InChI
InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9+
InChIKey
HNZUNIKWNYHEJJ-FMIVXFBMSA-N
Chemical Structure
2D Structure
2D structure of Geranylacetone
CAS: 3796-70-1
CID: 1549778
Formula: C13H22O
MW: 194.31
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight194.31
XLogP33.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count6
Exact Mass194.167065321
Monoisotopic Mass194.167065321
Topological Polar Surface Area17.1 Ų
Heavy Atom Count14
Formal Charge0
Complexity230
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
AB2597Geranylacetone
GTR19167074Geranylacetone (Z/E)
TRC-G367778-50G(E/Z)-Geranylacetone
HY-N8446-01(E/Z) -Geranylacetone
HY-N8446R(E/Z) -Geranylacetone (Standard)
sc-487167Geranylacetone (mixture of (E) - and (Z) - isomers)
FG39346-01Geranylacetone - mixture of E and Z isomers
278454-016,10-Dimethylundeca-5,9-dien-2-one, Mixture of E, Z Isomers (Geranylacetone)

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