叔丁基乙酸
TL;DR: 叔丁基乙酸 (CAS 1070-83-3) 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.
叔丁基乙酸
3,3-dimethylbutanoic acid
Also Known As: 3,3-DIMETHYLBUTYRIC ACID, 3,3-Dimethylbutanoic acid, tert-Butylacetic acid, t-Butylacetic acid, Butanoic acid, 3,3-dimethyl-
| Molecular Formula | C6H12O2 |
|---|---|
| Molecular Weight | 116.08 g/mol |
| LogP | 1.4 |
| Topological Polar Surface Area | 37.3 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 2 |
| Exact Mass | 116.08373 |
| Heavy Atoms | 8 |
| Complexity | 89.0 |
Chemical Identifiers
| CAS Number | 1070-83-3 |
|---|---|
| SMILES | CC(C)(C)CC(=O)O |
| InChIKey | MLMQPDHYNJCQAO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
叔丁基乙酸 (CAS 1070-83-3), with molecular formula C6H12O2 and molecular weight 116.08 g/mol. IUPAC: 3,3-dimethylbutanoic acid.
Chemical Property Profile of 叔丁基乙酸
Property Insights of 叔丁基乙酸
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 叔丁基乙酸. With a topological polar surface area (TPSA) of 37.3 Ų, 叔丁基乙酸 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 叔丁基乙酸 has 1 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 叔丁基乙酸?
The CAS number of 叔丁基乙酸 is 1070-83-3.
What is the molecular formula of 叔丁基乙酸?
The molecular formula of 叔丁基乙酸 is C6H12O2.
What is the molecular weight of 叔丁基乙酸?
The molecular weight of 叔丁基乙酸 is 116.08 g/mol.
Where can I buy 叔丁基乙酸?
You can request a quote for 叔丁基乙酸 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 叔丁基乙酸?
Yes, KEHONG BIO provides custom synthesis services for 叔丁基乙酸 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.