2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate
TL;DR: 2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate (CAS 39776-82-4) is a chemical compound with molecular formula C12H20O2 and molecular weight 196.15 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) acetate
Also Known As: EINECS 286-786-8, (1R:2R:3R)-3-Acetoxy-pinan, 2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate, (4,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) acetate, 2,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-3-YL ACETATE
| Molecular Formula | C12H20O2 |
|---|---|
| Molecular Weight | 196.15 g/mol |
| LogP | 3.1 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 196.14633 |
| Heavy Atoms | 14 |
| Complexity | 257.0 |
Chemical Identifiers
| CAS Number | 39776-82-4 |
|---|---|
| SMILES | CC1C2CC(C2(C)C)CC1OC(=O)C |
| InChIKey | KKZUXVTWZQWUSI-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate (CAS 39776-82-4), with molecular formula C12H20O2 and molecular weight 196.15 g/mol. IUPAC: (2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl) acetate.
Chemical Property Profile of 2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate
Property Insights of 2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate
The XLogP value of 3.1 indicates that 2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate 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 2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate?
The CAS number of 2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate is 39776-82-4.
What is the molecular formula of 2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate?
The molecular formula of 2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate is C12H20O2.
What is the molecular weight of 2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate?
The molecular weight of 2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate is 196.15 g/mol.
Where can I buy 2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate?
You can request a quote for 2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate?
Yes, KEHONG BIO provides custom synthesis services for 2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.