1,1,3,3-Tetramethylbutyl isocyanate
TL;DR: 1,1,3,3-Tetramethylbutyl isocyanate (CAS 1611-57-0) is a chemical compound with molecular formula C9H17NO and molecular weight 155.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-isocyanato-2,4,4-trimethylpentane
Also Known As: tert-Octyl isocyanate, 1,1,3,3-Tetramethylbutyl isocyanate, 2-isocyanato-2,4,4-trimethylpentane, Pentane, 2-isocyanato-2,4,4-trimethyl-, TERT-OCTYLISOCYANATE
| Molecular Formula | C9H17NO |
|---|---|
| Molecular Weight | 155.13 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 29.4 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 155.13101 |
| Heavy Atoms | 11 |
| Complexity | 170.0 |
Chemical Identifiers
| CAS Number | 1611-57-0 |
|---|---|
| SMILES | CC(C)(C)CC(C)(C)N=C=O |
| InChIKey | XOHBENIMDRFUIH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,1,3,3-Tetramethylbutyl isocyanate (CAS 1611-57-0), with molecular formula C9H17NO and molecular weight 155.13 g/mol. IUPAC: 2-isocyanato-2,4,4-trimethylpentane.
Chemical Property Profile of 1,1,3,3-Tetramethylbutyl isocyanate
Property Insights of 1,1,3,3-Tetramethylbutyl isocyanate
The XLogP value of 3.7 indicates that 1,1,3,3-Tetramethylbutyl isocyanate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 29.4 Ų, 1,1,3,3-Tetramethylbutyl isocyanate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,1,3,3-Tetramethylbutyl isocyanate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1,1,3,3-Tetramethylbutyl isocyanate?
The CAS number of 1,1,3,3-Tetramethylbutyl isocyanate is 1611-57-0.
What is the molecular formula of 1,1,3,3-Tetramethylbutyl isocyanate?
The molecular formula of 1,1,3,3-Tetramethylbutyl isocyanate is C9H17NO.
What is the molecular weight of 1,1,3,3-Tetramethylbutyl isocyanate?
The molecular weight of 1,1,3,3-Tetramethylbutyl isocyanate is 155.13 g/mol.
Where can I buy 1,1,3,3-Tetramethylbutyl isocyanate?
You can request a quote for 1,1,3,3-Tetramethylbutyl isocyanate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,1,3,3-Tetramethylbutyl isocyanate?
Yes, KEHONG BIO provides custom synthesis services for 1,1,3,3-Tetramethylbutyl isocyanate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.