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 | Shanghai | Inquiry |
767-54-4 / 3,3,5-trimethylcyclohexan-1-ol
Basic Information
CAS
767-54-4
Multi CAS
Yes
Molecular Formula
C9H18O
Molecular Weight
142.240000
Exact Mass
142.135765
InChI
InChI=1S/C9H18O/c1-7-4-8(10)6-9(2,3)5-7/h7-8,10H,4-6H2,1-3H3
InChIKey
BRRVXFOKWJKTGG-UHFFFAOYSA-N
Physical Properties
Melting Point
37.0 °C
30.00 to 34.00 °C. @ 760.00 mm Hg
Boiling Point
198 °C
80.00 °C. @ 20.00 mm Hg
Density
0.878 @ 40 °C/20 °C
Physical Description
Pellets or Large Crystals; Liquid
Colorless liquid; [Hawley] May be supercooled liquid;
Solid
Colourless crystals; menthol-like camphorous odour
Appearance
LIQ
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.8
TPSA
20.23
LogP / Solubility
WLOGP
2.19
MLOGP
1.92
XLogP3
2.6
Consensus LogP
2.24
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.31
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.41
Class (SILICOS-IT)
Moderately 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)
-2.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
