![CAS 1092536-54-3 Benzene, [[(2,2-diMethyl-3-butyn-1-yl)oxy]Methyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1092536-54-3.gif)
CAS RN: 1092536-54-3
Benzene, [[(2,2-diMethyl-3-butyn-1-yl)oxy]Methyl]-
Product Availability
Choose a grade to view its available package options.
6 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251023 | 100mg / 250mg / 1g / 5g / 25g | Out of stock | 5-7 business days | Inquiry |
- Product code: SSC-010471
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
1092536-54-3 / 2,2-dimethylbut-3-ynoxymethylbenzene
{[(2,2-dimethylbut-3-yn-1-yl)oxy]methyl}benzene | (((2,2-Dimethylbut-3-yn-1-yl)oxy)methyl)benzene | [[(2,2-Dimethyl-3-butyn-1-yl)oxy]methyl]benzene
Basic Information
CAS
1092536-54-3
Multi CAS
No
Molecular Formula
C13H16O
Molecular Weight
188.260000
Exact Mass
188.120115
SMILES
CC(C)(COCC1=CC=CC=C1)C#C
InChI
InChI=1S/C13H16O/c1-4-13(2,3)11-14-10-12-8-6-5-7-9-12/h1,5-9H,10-11H2,2-3H3
InChIKey
VKHWQJGOWVVAHW-UHFFFAOYSA-N
Synonyms
{[(2,2-dimethylbut-3-yn-1-yl)oxy]methyl}benzene
(((2,2-Dimethylbut-3-yn-1-yl)oxy)methyl)benzene
[[(2,2-Dimethyl-3-butyn-1-yl)oxy]methyl]benzene
(((2,2-Dimethyl-3-butyn-1-yl)oxy)methyl)benzene
RefChem:389386
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
58.71
TPSA
9.23
LogP / Solubility
WLOGP
2.86
MLOGP
2.52
XLogP3
3
Consensus LogP
2.79
Log S (ESOL)
-2.86
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
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
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Precautionary Statement Codes
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501
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