CAS RN: 23696-85-7
Damascenone
Product Availability
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9 package records9 with current stock3 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260527 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS23696-85-7
- Purity/Analytical Methods: >99.0%
23696-85-7 / 1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-en-1-one
Basic Information
CAS
23696-85-7
Multi CAS
No
Molecular Formula
C13H18O
Molecular Weight
190.280000
Exact Mass
190.135765
SMILES
CC=CC(=O)C1=C(C=CCC1(C)C)C
InChI
InChI=1S/C13H18O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5-8H,9H2,1-4H3
InChIKey
POIARNZEYGURDG-UHFFFAOYSA-N
Physical Properties
Density
0.945-0.952 (20°)
Physical Description
pale yellow to yellow liquid with a floral, fruity odour
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
60.06
TPSA
17.07
LogP / Solubility
WLOGP
3.43
MLOGP
3.02
XLogP3
3.2
Consensus LogP
3.22
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.44
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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