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CAS 23726-91-2 DAMASCONE molecular structure lightbox
CAS RN: 23726-91-2

DAMASCONE

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260331 100g In stock Shanghai, Tianjin Inquiry
Batchno.20251129 10g In stock Shanghai Inquiry
Batchno.20251123 1g Out of stock Inquiry
Batchno.20250429 25g In stock Shanghai Inquiry
Batchno.20250812 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS23726-91-2
  • Purity/Analytical Methods: >99.0%
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23726-91-2 / 1-(2,6,6-trimethylcyclohexen-1-yl)but-2-en-1-one

Standard CAS: 23726-91-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
23726-91-2
Multi CAS
No
Molecular Formula
C13H20O
Molecular Weight
192.300000
Exact Mass
192.151415
SMILES
CC=CC(=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
InChIKey
BGTBFNDXYDYBEY-UHFFFAOYSA-N

Physical Properties

Density
0.934-0.942 (20°)
Physical Description
colourless to pale yellow liquid with a complex fruity floral odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
60.15
TPSA
17.07

LogP / Solubility

WLOGP
3.66
MLOGP
3.22
XLogP3
3.5
Consensus LogP
3.46
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.78
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly 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)
-1.3

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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