1,3-Propanediol, 1,3-dibenzoate
TL;DR: 1,3-Propanediol, 1,3-dibenzoate (CAS 2451-86-7) is a chemical compound with molecular formula C17H16O4 and molecular weight 284.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-benzoyloxypropyl benzoate
Also Known As: Tmetb, 1,3-Propanediol dibenzoate, Benzoflex S-432, 3-benzoyloxypropyl benzoate, Trimethyleneglycol, dibenzoate
| Molecular Formula | C17H16O4 |
|---|---|
| Molecular Weight | 284.10 g/mol |
| LogP | 5.1 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 8 |
| Exact Mass | 284.10486 |
| Heavy Atoms | 21 |
| Complexity | 296.0 |
Chemical Identifiers
| CAS Number | 2451-86-7 |
|---|---|
| SMILES | C1=CC=C(C=C1)C(=O)OCCCOC(=O)C2=CC=CC=C2 |
| InChIKey | SSEOOCRUUJYCKA-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Propanediol, 1,3-dibenzoate (CAS 2451-86-7), with molecular formula C17H16O4 and molecular weight 284.10 g/mol. IUPAC: 3-benzoyloxypropyl benzoate.
Chemical Property Profile of 1,3-Propanediol, 1,3-dibenzoate
Property Insights of 1,3-Propanediol, 1,3-dibenzoate
The XLogP value of 5.1 indicates that 1,3-Propanediol, 1,3-dibenzoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, 1,3-Propanediol, 1,3-dibenzoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Propanediol, 1,3-dibenzoate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of 1,3-Propanediol, 1,3-dibenzoate?
The CAS number of 1,3-Propanediol, 1,3-dibenzoate is 2451-86-7.
What is the molecular formula of 1,3-Propanediol, 1,3-dibenzoate?
The molecular formula of 1,3-Propanediol, 1,3-dibenzoate is C17H16O4.
What is the molecular weight of 1,3-Propanediol, 1,3-dibenzoate?
The molecular weight of 1,3-Propanediol, 1,3-dibenzoate is 284.10 g/mol.
Where can I buy 1,3-Propanediol, 1,3-dibenzoate?
You can request a quote for 1,3-Propanediol, 1,3-dibenzoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Propanediol, 1,3-dibenzoate?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Propanediol, 1,3-dibenzoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.