乙酸庚酯
TL;DR: 乙酸庚酯 (CAS 112-06-1) is a chemical compound with molecular formula C9H18O2 and molecular weight 158.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
乙酸庚酯
heptyl acetate
Also Known As: Heptyl acetate, Heptanyl acetate, 1-Heptyl acetate, Acetate C-7, n-Heptyl ethanoate
| Molecular Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.13 g/mol |
| LogP | 2.9 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 158.13068 |
| Heavy Atoms | 11 |
| Complexity | 99.0 |
| Melting Point | -50.2 °C |
| Boiling Point | 192.5 °C at 760 mmHg |
| Density | 0.875 - Less dense than water; will float |
| Solubility | soluble in alcohol, ether; insoluble in water |
| Flash Point | 67.8 °C |
| Refractive Index | 1.411-1.417 |
Chemical Identifiers
| CAS Number | 112-06-1 |
|---|---|
| SMILES | CCCCCCCOC(=O)C |
| InChIKey | ZCZSIDMEHXZRLG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 20 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
乙酸庚酯 (CAS 112-06-1), with molecular formula C9H18O2 and molecular weight 158.13 g/mol. IUPAC: heptyl acetate.
Chemical Property Profile of 乙酸庚酯
Property Insights of 乙酸庚酯
The XLogP value of 2.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 乙酸庚酯. With a topological polar surface area (TPSA) of 26.3 Ų, 乙酸庚酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 乙酸庚酯 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 乙酸庚酯?
The CAS number of 乙酸庚酯 is 112-06-1.
What is the molecular formula of 乙酸庚酯?
The molecular formula of 乙酸庚酯 is C9H18O2.
What is the molecular weight of 乙酸庚酯?
The molecular weight of 乙酸庚酯 is 158.13 g/mol.
Where can I buy 乙酸庚酯?
You can request a quote for 乙酸庚酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 乙酸庚酯?
Yes, KEHONG BIO provides custom synthesis services for 乙酸庚酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.