甲酸异丁酯
TL;DR: 甲酸异丁酯 (CAS 542-55-2) is a chemical compound with molecular formula C5H10O2 and molecular weight 102.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
甲酸异丁酯
2-methylpropyl formate
Also Known As: ISOBUTYL FORMATE, Tetryl formate, 2-Methylpropyl formate, Isobutyl methanoate, Iso-butyl formate
| Molecular Formula | C5H10O2 |
|---|---|
| Molecular Weight | 102.07 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 3 |
| Exact Mass | 102.06808 |
| Heavy Atoms | 7 |
| Complexity | 50.0 |
| Melting Point | -95 °C |
| Boiling Point | 97.00 to 99.00 °C. @ 760.00 mm Hg |
| Density | 0.876-0.886 |
| Solubility | 10.2 mg/mL at 25 °C |
| Flash Point | less than 21.1 °C (NFPA, 2010) |
| Vapor Pressure | 40.1 [mmHg] |
| Refractive Index | 1.383-1.390 |
Chemical Identifiers
| CAS Number | 542-55-2 |
|---|---|
| SMILES | CC(C)COC=O |
| InChIKey | AVMSWPWPYJVYKY-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 21 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
甲酸异丁酯 (CAS 542-55-2), with molecular formula C5H10O2 and molecular weight 102.07 g/mol. IUPAC: 2-methylpropyl formate.
Chemical Property Profile of 甲酸异丁酯
Property Insights of 甲酸异丁酯
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 甲酸异丁酯. With a topological polar surface area (TPSA) of 26.3 Ų, 甲酸异丁酯 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 甲酸异丁酯 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 甲酸异丁酯?
The CAS number of 甲酸异丁酯 is 542-55-2.
What is the molecular formula of 甲酸异丁酯?
The molecular formula of 甲酸异丁酯 is C5H10O2.
What is the molecular weight of 甲酸异丁酯?
The molecular weight of 甲酸异丁酯 is 102.07 g/mol.
Where can I buy 甲酸异丁酯?
You can request a quote for 甲酸异丁酯 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 甲酸异丁酯?
Yes, KEHONG BIO provides custom synthesis services for 甲酸异丁酯 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.