Acetic acid, cyano-, 1,3-dimethylbutyl ester
TL;DR: Acetic acid, cyano-, 1,3-dimethylbutyl ester (CAS 52688-05-8) is a chemical compound with molecular formula C9H15NO2 and molecular weight 169.11 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
4-methylpentan-2-yl 2-cyanoacetate
Also Known As: 4-methylpentan-2-yl 2-cyanoacetate, 4-Methylpentan-2-yl cyanoacetate, Acetic acid, cyano-, 1,3-dimethylbutyl ester
| Molecular Formula | C9H15NO2 |
|---|---|
| Molecular Weight | 169.11 g/mol |
| LogP | 2.1 |
| Topological Polar Surface Area | 50.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 169.11028 |
| Heavy Atoms | 12 |
| Complexity | 190.0 |
Chemical Identifiers
| CAS Number | 52688-05-8 |
|---|---|
| SMILES | CC(C)CC(C)OC(=O)CC#N |
| InChIKey | VCMZDRWKIXNLQC-UHFFFAOYSA-N |
Product Overview
Acetic acid, cyano-, 1,3-dimethylbutyl ester (CAS 52688-05-8), with molecular formula C9H15NO2 and molecular weight 169.11 g/mol. IUPAC: 4-methylpentan-2-yl 2-cyanoacetate.
Chemical Property Profile of Acetic acid, cyano-, 1,3-dimethylbutyl ester
Property Insights of Acetic acid, cyano-, 1,3-dimethylbutyl ester
The XLogP value of 2.1 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Acetic acid, cyano-, 1,3-dimethylbutyl ester. With a topological polar surface area (TPSA) of 50.1 Ų, Acetic acid, cyano-, 1,3-dimethylbutyl ester exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Acetic acid, cyano-, 1,3-dimethylbutyl ester has 0 hydrogen bond donor(s) and 3 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 Acetic acid, cyano-, 1,3-dimethylbutyl ester?
The CAS number of Acetic acid, cyano-, 1,3-dimethylbutyl ester is 52688-05-8.
What is the molecular formula of Acetic acid, cyano-, 1,3-dimethylbutyl ester?
The molecular formula of Acetic acid, cyano-, 1,3-dimethylbutyl ester is C9H15NO2.
What is the molecular weight of Acetic acid, cyano-, 1,3-dimethylbutyl ester?
The molecular weight of Acetic acid, cyano-, 1,3-dimethylbutyl ester is 169.11 g/mol.
Where can I buy Acetic acid, cyano-, 1,3-dimethylbutyl ester?
You can request a quote for Acetic acid, cyano-, 1,3-dimethylbutyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Acetic acid, cyano-, 1,3-dimethylbutyl ester?
Yes, KEHONG BIO provides custom synthesis services for Acetic acid, cyano-, 1,3-dimethylbutyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.