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CAS 2552-91-2 (1S)-(+)-NEOMENTHYL ACETATE molecular structure lightbox
CAS RN: 2552-91-2

(1S)-(+)-NEOMENTHYL ACETATE

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Batchno.20260404 50mg / 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS2552-91-2
  • Purity/Analytical Methods: >99.0%
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2552-91-2 / (5-methyl-2-propan-2-ylcyclohexyl) acetate

Standard CAS: 2552-91-2 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
2552-91-2
Multi CAS
No
Molecular Formula
C12H22O2
Molecular Weight
198.300000
Exact Mass
198.161980
SMILES
CC1CCC(C(C1)OC(=O)C)C(C)C
InChI
InChI=1S/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3
InChIKey
XHXUANMFYXWVNG-UHFFFAOYSA-N

Physical Properties

Boiling Point
227 °C
Density
dl-, (-)- 0.919-0.924
Physical Description
Liquid Colorless liquid with an odor like menthol; [Hawley] colourless to pale yellowish liquid with a mild, minty odour
State
Liquid

Computed Properties

Structural Parameters

Heavy atom count
14
Fraction Csp3
0.92
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
56.9
TPSA
26.3

LogP / Solubility

WLOGP
3.01
MLOGP
2.65
XLogP3
3.6
Consensus LogP
3.09
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-1.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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