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E,E-Farnesylacetone

CAT: 0572-TRC-F102445-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-F102445-1GSize:1 g
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CAS Number
1117-52-8
Hazard Statement
Not a hazardous substance according to GHS.
Smiles
CC(=CCC\C(=C\CC\C(=C\CCC(=O)C)\C)\C)C
Molecular Formula
C18 H30 O
Molecular Weight
262.43
InChI
InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+
Additionnal Information
IUPAC name: (5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Farnesyl acetone

Farnesyl acetone is a terpene ketone in which an (E,E)-farnesyl group is bonded to one of the alpha-methyls of acetone. It has a role as a hormone and a metabolite. It contains a 2-trans,6-trans-farnesyl group.

CAS Number1117-52-8
PubChem CID1711945
IUPAC Name(5E,9E)-6,10,14-trimethylpentadeca-5,9,13-trien-2-one
Molecular FormulaC18H30O
Molecular Weight262.4
XLogP5.6
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count9
Heavy Atom Count19
Formal Charge0
Complexity352
SMILES
CC(=CCC/C(=C/CC/C(=C/CCC(=O)C)/C)/C)C
InChI
InChI=1S/C18H30O/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(5)19/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+
InChIKey
LTUMRKDLVGQMJU-IUBLYSDUSA-N
Chemical Structure
2D Structure
2D structure of Farnesyl acetone
CAS: 1117-52-8
CID: 1711945
Formula: C18H30O
MW: 262.4
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight262.4
XLogP35.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count9
Exact Mass262.229665576
Monoisotopic Mass262.229665576
Topological Polar Surface Area17.1 Ų
Heavy Atom Count19
Formal Charge0
Complexity352
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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