2-Octyldodecyl 3,5,5-trimethylhexanoate
TL;DR: 2-Octyldodecyl 3,5,5-trimethylhexanoate (CAS 98072-02-7) is a chemical compound with molecular formula C29H58O2 and molecular weight 438.44 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-octyldodecyl 3,5,5-trimethylhexanoate
Also Known As: 2-Octyldodecyl 3,5,5-trimethylhexanoate, 3,5,5-Trimethylhexanoic acid 2-octyldodecyl ester, 308-452-3, EINECS 308-452-3, RefChem:88873
| Molecular Formula | C29H58O2 |
|---|---|
| Molecular Weight | 438.44 g/mol |
| LogP | 12.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 23 |
| Exact Mass | 438.4437 |
| Heavy Atoms | 31 |
| Complexity | 396.0 |
Chemical Identifiers
| CAS Number | 98072-02-7 |
|---|---|
| SMILES | CCCCCCCCCCC(CCCCCCCC)COC(=O)CC(C)CC(C)(C)C |
| InChIKey | ORHIPTVQARSOPI-UHFFFAOYSA-N |
Product Overview
2-Octyldodecyl 3,5,5-trimethylhexanoate (CAS 98072-02-7), with molecular formula C29H58O2 and molecular weight 438.44 g/mol. IUPAC: 2-octyldodecyl 3,5,5-trimethylhexanoate.
Chemical Property Profile of 2-Octyldodecyl 3,5,5-trimethylhexanoate
Property Insights of 2-Octyldodecyl 3,5,5-trimethylhexanoate
The XLogP value of 12.7 indicates that 2-Octyldodecyl 3,5,5-trimethylhexanoate 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-Octyldodecyl 3,5,5-trimethylhexanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 2-Octyldodecyl 3,5,5-trimethylhexanoate has 0 hydrogen bond donor(s) and 2 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 2-Octyldodecyl 3,5,5-trimethylhexanoate?
The CAS number of 2-Octyldodecyl 3,5,5-trimethylhexanoate is 98072-02-7.
What is the molecular formula of 2-Octyldodecyl 3,5,5-trimethylhexanoate?
The molecular formula of 2-Octyldodecyl 3,5,5-trimethylhexanoate is C29H58O2.
What is the molecular weight of 2-Octyldodecyl 3,5,5-trimethylhexanoate?
The molecular weight of 2-Octyldodecyl 3,5,5-trimethylhexanoate is 438.44 g/mol.
Where can I buy 2-Octyldodecyl 3,5,5-trimethylhexanoate?
You can request a quote for 2-Octyldodecyl 3,5,5-trimethylhexanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 2-Octyldodecyl 3,5,5-trimethylhexanoate?
Yes, KEHONG BIO provides custom synthesis services for 2-Octyldodecyl 3,5,5-trimethylhexanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.