Benzyl 2,3-dimethylcrotonate
TL;DR: Benzyl 2,3-dimethylcrotonate (CAS 7492-69-5) is a chemical compound with molecular formula C13H16O2 and molecular weight 204.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
benzyl 2,3-dimethylbut-2-enoate
Also Known As: Benzyl methyltiglate, benzyl 2,3-dimethylbut-2-enoate, BENZYL 2,3-DIMETHYLCROTONATE, Benzyl 2,3-dimethyl-2-butenoate, TIGLIC ACID
| Molecular Formula | C13H16O2 |
|---|---|
| Molecular Weight | 204.12 g/mol |
| LogP | 3.4 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 204.11504 |
| Heavy Atoms | 15 |
| Complexity | 243.0 |
| Density | 1.017-1.023 |
| Solubility | insoluble in water; soluble in organic solvents, oils |
| Refractive Index | 1.510-1.517 |
Chemical Identifiers
| CAS Number | 7492-69-5 |
|---|---|
| SMILES | CC(=C(C)C(=O)OCC1=CC=CC=C1)C |
| InChIKey | LHDWSNQMWAZQPX-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 1 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Benzyl 2,3-dimethylcrotonate (CAS 7492-69-5), with molecular formula C13H16O2 and molecular weight 204.12 g/mol. IUPAC: benzyl 2,3-dimethylbut-2-enoate.
Chemical Property Profile of Benzyl 2,3-dimethylcrotonate
Property Insights of Benzyl 2,3-dimethylcrotonate
The XLogP value of 3.4 indicates that Benzyl 2,3-dimethylcrotonate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Benzyl 2,3-dimethylcrotonate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Benzyl 2,3-dimethylcrotonate 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 Benzyl 2,3-dimethylcrotonate?
The CAS number of Benzyl 2,3-dimethylcrotonate is 7492-69-5.
What is the molecular formula of Benzyl 2,3-dimethylcrotonate?
The molecular formula of Benzyl 2,3-dimethylcrotonate is C13H16O2.
What is the molecular weight of Benzyl 2,3-dimethylcrotonate?
The molecular weight of Benzyl 2,3-dimethylcrotonate is 204.12 g/mol.
Where can I buy Benzyl 2,3-dimethylcrotonate?
You can request a quote for Benzyl 2,3-dimethylcrotonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Benzyl 2,3-dimethylcrotonate?
Yes, KEHONG BIO provides custom synthesis services for Benzyl 2,3-dimethylcrotonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.