CAS RN: 98-51-1
4-tert-Butyltoluene
Product Availability
Choose a grade to view its available package options.
4 package records3 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260211 | 25ml / 100ml / 500ml / 2.5L / 10L | Confirm by inquiry | Shanghai, Shandong, Hebei | 8-10 business days | Inquiry |
- Product code: SSC-212447
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: ≥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 |
|---|---|---|---|---|
| 500g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
98-51-1 / 1-tert-butyl-4-methylbenzene
Basic Information
CAS
98-51-1
Multi CAS
Yes
Molecular Formula
C11H16
Molecular Weight
148.240000
Exact Mass
148.125201
InChI
InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3
InChIKey
QCWXDVFBZVHKLV-UHFFFAOYSA-N
Physical Properties
Melting Point
-62 °F (NTP, 1992)
-52 °C
-62.5 °C
-62 °F
Boiling Point
379 °F at 760 mmHg (NTP, 1992)
193 °C @ 760 MM HG
at 101.3kPa: 193 °C
379 °F
Density
0.8612 at 68 °F (NTP, 1992) - Less dense than water; will float
0.8612 @ 20 °C/4 °C
Relative density (water = 1): 0.86
0.8612
0.86
Physical Description
P-tert-butyltoluene is a clear colorless liquid with an aromatic gasoline-like odor. (NTP, 1992)
Colorless liquid with a distinct aromatic odor; somewhat like gasoline; [NIOSH]
COLOURLESS-TO-YELLOW LIQUID WITH CHARACTERISTIC ODOUR.
Colorless liquid with a distinct aromatic odor, somewhat like gasoline.
Appearance
CLEAR, COLORLESS LIQ
Colorless liquid.
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
Molar refractivity
49.88
TPSA
0.0000
LogP / Solubility
WLOGP
3.29
MLOGP
2.89
XLogP3
4.5
Consensus LogP
3.56
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.36
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)
-1.29
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
