6-Methylheptyl benzoate
TL;DR: 6-Methylheptyl benzoate (CAS 68109-80-8) is a chemical compound with molecular formula C15H22O2 and molecular weight 234.16 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-methylheptyl benzoate
Also Known As: 6-Methylheptyl benzoate, Isooctyl benzoate, isooctylbenzoate, Benzoic acid, isooctyl ester, 6-methylheptylbenzoate
| Molecular Formula | C15H22O2 |
|---|---|
| Molecular Weight | 234.16 g/mol |
| LogP | 5.7 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 8 |
| Exact Mass | 234.16199 |
| Heavy Atoms | 17 |
| Complexity | 205.0 |
Chemical Identifiers
| CAS Number | 68109-80-8 |
|---|---|
| SMILES | CC(C)CCCCCOC(=O)C1=CC=CC=C1 |
| InChIKey | ONAJCHYEVMVJQN-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
6-Methylheptyl benzoate (CAS 68109-80-8), with molecular formula C15H22O2 and molecular weight 234.16 g/mol. IUPAC: 6-methylheptyl benzoate.
Chemical Property Profile of 6-Methylheptyl benzoate
Property Insights of 6-Methylheptyl benzoate
The XLogP value of 5.7 indicates that 6-Methylheptyl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 6-Methylheptyl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 6-Methylheptyl benzoate 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 6-Methylheptyl benzoate?
The CAS number of 6-Methylheptyl benzoate is 68109-80-8.
What is the molecular formula of 6-Methylheptyl benzoate?
The molecular formula of 6-Methylheptyl benzoate is C15H22O2.
What is the molecular weight of 6-Methylheptyl benzoate?
The molecular weight of 6-Methylheptyl benzoate is 234.16 g/mol.
Where can I buy 6-Methylheptyl benzoate?
You can request a quote for 6-Methylheptyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 6-Methylheptyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for 6-Methylheptyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.