Hexyl benzoate
TL;DR: Hexyl benzoate (CAS 6789-88-4) is a chemical compound with molecular formula C13H18O2 and molecular weight 206.13 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
hexyl benzoate
Also Known As: Hexyl benzoate, n-Hexylbenzoate, Hexylbenzoate, Benzoic acid, hexyl ester, N-HEXYL BENZOATE
| Molecular Formula | C13H18O2 |
|---|---|
| Molecular Weight | 206.13 g/mol |
| LogP | 4.9 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 7 |
| Exact Mass | 206.13068 |
| Heavy Atoms | 15 |
| Complexity | 171.0 |
| Boiling Point | 272.2 °C at 770 mmHg |
| Density | 0.979 at 21.5 °C - Less dense than water; will float |
| Solubility | less than 1 mg/mL at 68 °F (NTP, 1992) |
| Flash Point | greater than 93.3 °C |
| Vapor Pressure | 32 mmHg at 22.2 °C ; 47 mmHg at 51.1 °C; 81 mmHg at 75.0 °C |
| Refractive Index | 1.490-1.500 |
Chemical Identifiers
| CAS Number | 6789-88-4 |
|---|---|
| SMILES | CCCCCCOC(=O)C1=CC=CC=C1 |
| InChIKey | UUGLJVMIFJNVFH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 17 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Hexyl benzoate (CAS 6789-88-4), with molecular formula C13H18O2 and molecular weight 206.13 g/mol. IUPAC: hexyl benzoate.
Chemical Property Profile of Hexyl benzoate
Property Insights of Hexyl benzoate
The XLogP value of 4.9 indicates that Hexyl benzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 26.3 Ų, Hexyl benzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Hexyl benzoate 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 Hexyl benzoate?
The CAS number of Hexyl benzoate is 6789-88-4.
What is the molecular formula of Hexyl benzoate?
The molecular formula of Hexyl benzoate is C13H18O2.
What is the molecular weight of Hexyl benzoate?
The molecular weight of Hexyl benzoate is 206.13 g/mol.
Where can I buy Hexyl benzoate?
You can request a quote for Hexyl benzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Hexyl benzoate?
Yes, KEHONG BIO provides custom synthesis services for Hexyl benzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.