3,3-Dimethylbutylacetate
TL;DR: 3,3-Dimethylbutylacetate (CAS 16813-30-2) is a chemical compound with molecular formula C8H16O2 and molecular weight 144.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3,3-dimethylbutyl acetate
Also Known As: 3,3-Dimethylbutylacetate, 3,3-dimethylbutyl acetate, DIMBA, 1-Butanol, 3,3-dimethyl-, acetate, CH3C(O)OCH2CH2C(CH3)3
| Molecular Formula | C8H16O2 |
|---|---|
| Molecular Weight | 144.12 g/mol |
| LogP | 2.4 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 144.11504 |
| Heavy Atoms | 10 |
| Complexity | 111.0 |
Chemical Identifiers
| CAS Number | 16813-30-2 |
|---|---|
| SMILES | CC(=O)OCCC(C)(C)C |
| InChIKey | AVXZMWDBEBBNOE-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,3-Dimethylbutylacetate (CAS 16813-30-2), with molecular formula C8H16O2 and molecular weight 144.12 g/mol. IUPAC: 3,3-dimethylbutyl acetate.
Chemical Property Profile of 3,3-Dimethylbutylacetate
Property Insights of 3,3-Dimethylbutylacetate
The XLogP value of 2.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,3-Dimethylbutylacetate. With a topological polar surface area (TPSA) of 26.3 Ų, 3,3-Dimethylbutylacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,3-Dimethylbutylacetate 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 3,3-Dimethylbutylacetate?
The CAS number of 3,3-Dimethylbutylacetate is 16813-30-2.
What is the molecular formula of 3,3-Dimethylbutylacetate?
The molecular formula of 3,3-Dimethylbutylacetate is C8H16O2.
What is the molecular weight of 3,3-Dimethylbutylacetate?
The molecular weight of 3,3-Dimethylbutylacetate is 144.12 g/mol.
Where can I buy 3,3-Dimethylbutylacetate?
You can request a quote for 3,3-Dimethylbutylacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,3-Dimethylbutylacetate?
Yes, KEHONG BIO provides custom synthesis services for 3,3-Dimethylbutylacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.