sec-Butyl isovalerate
TL;DR: sec-Butyl isovalerate (CAS 2051-38-9) 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.
butan-2-yl 3-methylbutanoate
Also Known As: sec-Butyl isovalerate, butan-2-yl 3-methylbutanoate, sec-butyl 3-methylbutanoate, methylpropyl 3-methylbutanoate, Isovaleriansaeure-sec-butylester
| Molecular Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.13 g/mol |
| LogP | 3.0 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 5 |
| Exact Mass | 158.13068 |
| Heavy Atoms | 11 |
| Complexity | 119.0 |
Chemical Identifiers
| CAS Number | 2051-38-9 |
|---|---|
| SMILES | CCC(C)OC(=O)CC(C)C |
| InChIKey | QPZJVNQNKWDDEQ-UHFFFAOYSA-N |
Product Overview
sec-Butyl isovalerate (CAS 2051-38-9), with molecular formula C9H18O2 and molecular weight 158.13 g/mol. IUPAC: butan-2-yl 3-methylbutanoate.
Chemical Property Profile of sec-Butyl isovalerate
Property Insights of sec-Butyl isovalerate
The XLogP value of 3.0 indicates that sec-Butyl isovalerate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, sec-Butyl isovalerate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, sec-Butyl isovalerate 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 sec-Butyl isovalerate?
The CAS number of sec-Butyl isovalerate is 2051-38-9.
What is the molecular formula of sec-Butyl isovalerate?
The molecular formula of sec-Butyl isovalerate is C9H18O2.
What is the molecular weight of sec-Butyl isovalerate?
The molecular weight of sec-Butyl isovalerate is 158.13 g/mol.
Where can I buy sec-Butyl isovalerate?
You can request a quote for sec-Butyl isovalerate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for sec-Butyl isovalerate?
Yes, KEHONG BIO provides custom synthesis services for sec-Butyl isovalerate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.