CAS RN: 1879-09-0
6-tert-Butyl-2,4-xylenol
Product Availability
Choose a grade to view its available package options.
5 package records5 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260507 | 25g / 100g / 500g / 2.5kg / 10kg / 20kg | Confirm by inquiry | Shanghai, Shandong, Guangdong, Hebei, Chongqing | Inquiry |
- Product code: ICTB0903
- Purity/Analytical Methods: >97.0%(GC)
1879-09-0 / 2-tert-butyl-4,6-dimethylphenol
Basic Information
CAS
1879-09-0
Multi CAS
No
Molecular Formula
C12H18O
Molecular Weight
178.270000
Exact Mass
178.135765
SMILES
CC1=CC(=C(C(=C1)C(C)(C)C)O)C
InChI
InChI=1S/C12H18O/c1-8-6-9(2)11(13)10(7-8)12(3,4)5/h6-7,13H,1-5H3
InChIKey
OPLCSTZDXXUYDU-UHFFFAOYSA-N
Physical Properties
Physical Description
2,4-dimethyl-6-tert-butyl phenol appears as a yellow liquid with a phenolic odor. Insoluble in water and about the same density as water. Exposure to skin, eyes or mucous membranes may cause severe burns.
Liquid; Other Solid
Melting point = 22.3 deg C; [ChemIDplus] Yellow liquid with a phenolic odor; [CAMEO] Liquid; mp = 22-23 deg C
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
56.28
TPSA
20.23
LogP / Solubility
WLOGP
3.31
MLOGP
2.91
XLogP3
4
Consensus LogP
3.41
Log S (ESOL)
-3.37
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.56
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)
-1.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Acute Toxic
Irritant
Health Hazard
Environmental Hazard
Signal
Danger
Warning
GHS Hazard Statements
H301 (50.9%): Toxic if swallowed [Danger Acute toxicity, oral]
H302 (90%): Harmful if swallowed [Warning Acute toxicity, oral]
H310 (31.1%): Fatal in contact with skin [Danger Acute toxicity, dermal]
H315 (93%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (91.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P260, P262, P264, P264+P265, P270, P273, P280, P301+P316, P301+P317, P302+P352, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P405, and P501
P203, P260, P264, P270, P273, P280, P301+P317, P308+P316, P318, P319, P330, P391, P405, and P501
