Ethyl 3,7-dimethyloct-6-enoate
TL;DR: Ethyl 3,7-dimethyloct-6-enoate (CAS 56422-95-8) is a chemical compound with molecular formula C12H22O2 and molecular weight 198.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
ethyl 3,7-dimethyloct-6-enoate
Also Known As: ethyl citronellate, ethyl 3,7-dimethyloct-6-enoate, ethyl-citronellat, ETHYLCITRONELLATE, Ethyl 3,7-dimethyl-6-octenoate
| Molecular Formula | C12H22O2 |
|---|---|
| Molecular Weight | 198.16 g/mol |
| LogP | 3.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 198.16199 |
| Heavy Atoms | 14 |
| Complexity | 190.0 |
Chemical Identifiers
| CAS Number | 56422-95-8 |
|---|---|
| SMILES | CCOC(=O)CC(C)CCC=C(C)C |
| InChIKey | UAIOJGGMISJMMY-UHFFFAOYSA-N |
Product Overview
Ethyl 3,7-dimethyloct-6-enoate (CAS 56422-95-8), with molecular formula C12H22O2 and molecular weight 198.16 g/mol. IUPAC: ethyl 3,7-dimethyloct-6-enoate.
Chemical Property Profile of Ethyl 3,7-dimethyloct-6-enoate
Property Insights of Ethyl 3,7-dimethyloct-6-enoate
The XLogP value of 3.7 indicates that Ethyl 3,7-dimethyloct-6-enoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Ethyl 3,7-dimethyloct-6-enoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Ethyl 3,7-dimethyloct-6-enoate 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 Ethyl 3,7-dimethyloct-6-enoate?
The CAS number of Ethyl 3,7-dimethyloct-6-enoate is 56422-95-8.
What is the molecular formula of Ethyl 3,7-dimethyloct-6-enoate?
The molecular formula of Ethyl 3,7-dimethyloct-6-enoate is C12H22O2.
What is the molecular weight of Ethyl 3,7-dimethyloct-6-enoate?
The molecular weight of Ethyl 3,7-dimethyloct-6-enoate is 198.16 g/mol.
Where can I buy Ethyl 3,7-dimethyloct-6-enoate?
You can request a quote for Ethyl 3,7-dimethyloct-6-enoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Ethyl 3,7-dimethyloct-6-enoate?
Yes, KEHONG BIO provides custom synthesis services for Ethyl 3,7-dimethyloct-6-enoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.