CAS RN: 2416-94-6
2,3,6-Trimethylphenol
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250406 | 100g | In stock | Shanghai | Inquiry |
| Batchno.20251005 | 10g / 50g / 250g / 1kg | Confirm by inquiry | Shanghai, Shandong, Chongqing, Guangdong, Hebei | Inquiry |
| Batchno.20260128 | 1kg | Out of stock | Inquiry | |
| Batchno.20260322 | 25g | In stock | Shanghai | Inquiry |
| Batchno.20250311 | 500g | In stock | Wuhan | Inquiry |
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250423 | 5g | In stock | Shanghai | Inquiry |
- Product code: SSC-117966
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: 500g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 500g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
2416-94-6 / 2,3,6-trimethylphenol
Basic Information
CAS
2416-94-6
Multi CAS
No
Molecular Formula
C9H12O
Molecular Weight
136.190000
Exact Mass
136.088815
SMILES
CC1=C(C(=C(C=C1)C)O)C
InChI
InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3
InChIKey
QQOMQLYQAXGHSU-UHFFFAOYSA-N
Physical Properties
Melting Point
58 °C
63.5 - 64 °C
Boiling Point
226 °C
226.00 °C. @ 760.00 mm Hg
Physical Description
Solid; [IUCLID] Light yellow crystalline lumps;
Solid
White crystalline solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.32
TPSA
20.23
LogP / Solubility
WLOGP
2.32
MLOGP
2.03
XLogP3
2.7
Consensus LogP
2.35
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.35
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.47
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)
-1.91
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
