CAS RN: 20777-49-5
(-)-DIHYDROCARVYL ACETATE
Product Availability
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8 package records5 with current stock2 grade groups
- Product code: starshine_CAS20777-49-5
- Purity/Analytical Methods: >99.0%
20777-49-5 / (2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate
Basic Information
CAS
20777-49-5
Multi CAS
No
Molecular Formula
C12H20O2
Molecular Weight
196.290000
Exact Mass
196.146330
SMILES
CC1CCC(CC1OC(=O)C)C(=C)C
InChI
InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3
InChIKey
TUSIZTVSUSBSQI-UHFFFAOYSA-N
Physical Properties
Boiling Point
232.00 to 234.00 °C. @ 760.00 mm Hg
Density
0.943-0.954
Physical Description
colourless to pale yellow liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
14
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
56.87
TPSA
26.3
LogP / Solubility
WLOGP
2.93
MLOGP
2.58
XLogP3
3.5
Consensus LogP
3
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.29
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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)
-1.84
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
3
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