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Damascone

CAT: 0013-GTR19155821-03Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19155821-03Size:1 g
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Description
Damascone are a series of closely related chemical compounds that are components of a variety of essential oils. The damascones belong to a family of chemicals known as rose ketones, which also includes damascenones and ionones. beta-Damascone is a contributor to the aroma of roses, despite its relatively low concentration, and is an important fragrance chemical used in perfumery.
CAS Number
23726-91-2
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (520.02 mM)
Smiles
CC1 (C) C (C (/C=C/C) =O) =C (C) CCC1
Molecular Formula
C13H20O
Molecular Weight
192.3
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

beta-DAMASCONE

4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one is an enone.

CAS Number23726-91-2
PubChem CID5374527
IUPAC Name(E)-1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one
Molecular FormulaC13H20O
Molecular Weight192.30
XLogP3.5
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity292
SMILES
C/C=C/C(=O)C1=C(CCCC1(C)C)C
InChI
InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+
InChIKey
BGTBFNDXYDYBEY-FNORWQNLSA-N
Chemical Structure
2D Structure
2D structure of beta-DAMASCONE
CAS: 23726-91-2
CID: 5374527
Formula: C13H20O
MW: 192.30
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight192.30
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass192.151415257
Monoisotopic Mass192.151415257
Topological Polar Surface Area17.1 Ų
Heavy Atom Count14
Formal Charge0
Complexity292
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

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