甲酸异戊酯
TL;DR: 甲酸异戊酯 (CAS 110-45-2) is a chemical compound with molecular formula C6H12O2 and molecular weight 116.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
甲酸异戊酯
3-methylbutyl formate
Also Known As: Isopentyl formate, ISOAMYL FORMATE, 3-Methylbutyl formate, Isoamyl methanoate, Isopentyl methanoate
| Molecular Formula | C6H12O2 |
|---|---|
| Molecular Weight | 116.08 g/mol |
| LogP | 1.8 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 116.08373 |
| Heavy Atoms | 8 |
| Complexity | 59.0 |
| Melting Point | -93.5 °C |
| Boiling Point | 123.00 to 124.00 °C. @ 760.00 mm Hg |
| Density | 0.881-0.889 |
| Solubility | 3.5 mg/mL at 25 °C |
| Refractive Index | 1.396-1.400 |
Chemical Identifiers
| CAS Number | 110-45-2 |
|---|---|
| SMILES | CC(C)CCOC=O |
| InChIKey | XKYICAQFSCFURC-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
甲酸异戊酯 (CAS 110-45-2), with molecular formula C6H12O2 and molecular weight 116.08 g/mol. IUPAC: 3-methylbutyl formate.
Chemical Property Profile of 甲酸异戊酯
Property Insights of 甲酸异戊酯
The XLogP value of 1.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 甲酸异戊酯. With a topological polar surface area (TPSA) of 26.3 Ų, 甲酸异戊酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 甲酸异戊酯 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 甲酸异戊酯?
The CAS number of 甲酸异戊酯 is 110-45-2.
What is the molecular formula of 甲酸异戊酯?
The molecular formula of 甲酸异戊酯 is C6H12O2.
What is the molecular weight of 甲酸异戊酯?
The molecular weight of 甲酸异戊酯 is 116.08 g/mol.
Where can I buy 甲酸异戊酯?
You can request a quote for 甲酸异戊酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 甲酸异戊酯?
Yes, KEHONG BIO provides custom synthesis services for 甲酸异戊酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.