Iso-3-Thujyl Acetate
TL;DR: Iso-3-Thujyl Acetate (CAS 62181-90-2) 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.
(4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl) acetate
Also Known As: Thujyl acetate, iso-3-Thujyl acetate, 3-Thujyl acetate, Isothujyl acetate, 3-thujanol 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 | 3 |
| Exact Mass | 196.14633 |
| Heavy Atoms | 14 |
| Complexity | 259.0 |
Chemical Identifiers
| CAS Number | 62181-90-2 |
|---|---|
| SMILES | CC1C2CC2(CC1OC(=O)C)C(C)C |
| InChIKey | RYMWIDNPMDLHRP-UHFFFAOYSA-N |
Product Overview
Iso-3-Thujyl Acetate (CAS 62181-90-2), with molecular formula C12H20O2 and molecular weight 196.15 g/mol. IUPAC: (4-methyl-1-propan-2-yl-3-bicyclo[3.1.0]hexanyl) acetate.
Chemical Property Profile of Iso-3-Thujyl Acetate
Property Insights of Iso-3-Thujyl Acetate
The XLogP value of 3.1 indicates that Iso-3-Thujyl 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, Iso-3-Thujyl Acetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Iso-3-Thujyl 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 Iso-3-Thujyl Acetate?
The CAS number of Iso-3-Thujyl Acetate is 62181-90-2.
What is the molecular formula of Iso-3-Thujyl Acetate?
The molecular formula of Iso-3-Thujyl Acetate is C12H20O2.
What is the molecular weight of Iso-3-Thujyl Acetate?
The molecular weight of Iso-3-Thujyl Acetate is 196.15 g/mol.
Where can I buy Iso-3-Thujyl Acetate?
You can request a quote for Iso-3-Thujyl Acetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Iso-3-Thujyl Acetate?
Yes, KEHONG BIO provides custom synthesis services for Iso-3-Thujyl Acetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.