Phthalic acid mono-sec-butyl ester
TL;DR: Phthalic acid mono-sec-butyl ester (CAS 53623-59-9) is a chemical compound with molecular formula C12H14O4 and molecular weight 222.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
2-butan-2-yloxycarbonylbenzoic acid
Also Known As: Mono-sec-butyl phthalate, MONOSEC-BUTYLPHTHALATE, 2-butan-2-yloxycarbonylbenzoic acid, Phthalic acid, mono-sec-butyl ester, 2-(sec-Butoxycarbonyl)benzoic acid
| Molecular Formula | C12H14O4 |
|---|---|
| Molecular Weight | 222.09 g/mol |
| LogP | 2.2 |
| Topological Polar Surface Area | 63.6 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 5 |
| Exact Mass | 222.0892 |
| Heavy Atoms | 16 |
| Complexity | 262.0 |
Chemical Identifiers
| CAS Number | 53623-59-9 |
|---|---|
| SMILES | CCC(C)OC(=O)C1=CC=CC=C1C(=O)O |
| InChIKey | USZVTXIEQADBGH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 17 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Phthalic acid mono-sec-butyl ester (CAS 53623-59-9), with molecular formula C12H14O4 and molecular weight 222.09 g/mol. IUPAC: 2-butan-2-yloxycarbonylbenzoic acid.
Chemical Property Profile of Phthalic acid mono-sec-butyl ester
Property Insights of Phthalic acid mono-sec-butyl ester
The XLogP value of 2.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Phthalic acid mono-sec-butyl ester. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Phthalic acid mono-sec-butyl ester. Following Lipinski's Rule of Five, Phthalic acid mono-sec-butyl ester has 1 hydrogen bond donor(s) and 4 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 Phthalic acid mono-sec-butyl ester?
The CAS number of Phthalic acid mono-sec-butyl ester is 53623-59-9.
What is the molecular formula of Phthalic acid mono-sec-butyl ester?
The molecular formula of Phthalic acid mono-sec-butyl ester is C12H14O4.
What is the molecular weight of Phthalic acid mono-sec-butyl ester?
The molecular weight of Phthalic acid mono-sec-butyl ester is 222.09 g/mol.
Where can I buy Phthalic acid mono-sec-butyl ester?
You can request a quote for Phthalic acid mono-sec-butyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Phthalic acid mono-sec-butyl ester?
Yes, KEHONG BIO provides custom synthesis services for Phthalic acid mono-sec-butyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.