1-Methylheptyl butyrate
TL;DR: 1-Methylheptyl butyrate (CAS 117636-42-7) is a chemical compound with molecular formula C12H24O2 and molecular weight 200.17763 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
octan-2-yl butanoate
Also Known As: 2-octyl butyrate, octan-2-yl butanoate, 1-Methylheptyl butyrate, 1-methylheptyl butanoate, Butanoic acid, 2-octyl ester
Application Areas
Top 5 of 1 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C12H24O2 |
| Molecular Weight | 200.17763 g/mol |
| XLogP | 4.3 |
| Topological Polar Surface Area (TPSA) | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 9 |
| Exact Mass | 200.17763 Da |
| Heavy Atoms | 14 |
| Complexity | 143.0 |
| SMILES | CCCCCCC(C)OC(=O)CCC |
| InChIKey | RBIWXCXZWBFGAA-UHFFFAOYSA-N |
Chemical Property Profile of 1-Methylheptyl butyrate
Property Insights of 1-Methylheptyl butyrate
The XLogP value of 4.3 indicates that 1-Methylheptyl butyrate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, 1-Methylheptyl butyrate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Methylheptyl butyrate 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
What is the CAS number of 1-Methylheptyl butyrate?
The CAS number of 1-Methylheptyl butyrate is 117636-42-7.
What is the molecular formula of 1-Methylheptyl butyrate?
The molecular formula of 1-Methylheptyl butyrate is C12H24O2.
What is the molecular weight of 1-Methylheptyl butyrate?
The molecular weight of 1-Methylheptyl butyrate is 200.17763 g/mol.
Where can I buy 1-Methylheptyl butyrate?
You can request a quote for 1-Methylheptyl butyrate directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for 1-Methylheptyl butyrate?
Yes, CoreyChem provides custom synthesis services for 1-Methylheptyl butyrate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.