CAS RN: 86178-38-3
3,3,5-Trimethylcyclohexyl Acrylate (cis- and trans- mixture) (stabilized with MEHQ)
- Product code: SSC-195061
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 25g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
86178-38-3 / (3,3,5-trimethylcyclohexyl) prop-2-enoate
Basic Information
CAS
86178-38-3
Multi CAS
No
Molecular Formula
C12H20O2
Molecular Weight
196.290000
Exact Mass
196.146330
InChI
InChI=1S/C12H20O2/c1-5-11(13)14-10-6-9(2)7-12(3,4)8-10/h5,9-10H,1,6-8H2,2-4H3
InChIKey
ZMTBGVBNTHTBEC-UHFFFAOYSA-N
Physical Properties
Physical Description
NKRA; 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
3.8
Consensus LogP
3.1
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
2.5
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