Monoisobutyl phthalate
TL;DR: Monoisobutyl phthalate (CAS 30833-53-5) 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-(2-methylpropoxycarbonyl)benzoic acid
Also Known As: Monoisobutyl phthalate, MIBP, Mono-iso-butyl phthalate, Isobutyl hydrogen phthalate, Monoisobutyl phthalic acid
| Molecular Formula | C12H14O4 |
|---|---|
| Molecular Weight | 222.09 g/mol |
| LogP | 2.5 |
| 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 | 260.0 |
Chemical Identifiers
| CAS Number | 30833-53-5 |
|---|---|
| SMILES | CC(C)COC(=O)C1=CC=CC=C1C(=O)O |
| InChIKey | RZJSUWQGFCHNFS-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 13 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Monoisobutyl phthalate (CAS 30833-53-5), with molecular formula C12H14O4 and molecular weight 222.09 g/mol. IUPAC: 2-(2-methylpropoxycarbonyl)benzoic acid.
Chemical Property Profile of Monoisobutyl phthalate
Property Insights of Monoisobutyl phthalate
The XLogP value of 2.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Monoisobutyl phthalate. The TPSA of 63.6 Ų falls within the moderate polarity range, balancing permeability and solubility for Monoisobutyl phthalate. Following Lipinski's Rule of Five, Monoisobutyl phthalate 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 Monoisobutyl phthalate?
The CAS number of Monoisobutyl phthalate is 30833-53-5.
What is the molecular formula of Monoisobutyl phthalate?
The molecular formula of Monoisobutyl phthalate is C12H14O4.
What is the molecular weight of Monoisobutyl phthalate?
The molecular weight of Monoisobutyl phthalate is 222.09 g/mol.
Where can I buy Monoisobutyl phthalate?
You can request a quote for Monoisobutyl phthalate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Monoisobutyl phthalate?
Yes, KEHONG BIO provides custom synthesis services for Monoisobutyl phthalate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.