1-Butyl 6-(phenylmethyl) hexanedioate
TL;DR: 1-Butyl 6-(phenylmethyl) hexanedioate (CAS 4121-13-5) is a chemical compound with molecular formula C17H24O4 and molecular weight 292.17 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
6-O-benzyl 1-O-butyl hexanedioate
Also Known As: Benzyl butyl adipate, Adimoll BB, benzylbutyladipat, Butyl benzyladipinate, Benzyl butyl hexanedioate
| Molecular Formula | C17H24O4 |
|---|---|
| Molecular Weight | 292.17 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 12 |
| Exact Mass | 292.16745 |
| Heavy Atoms | 21 |
| Complexity | 295.0 |
Chemical Identifiers
| CAS Number | 4121-13-5 |
|---|---|
| SMILES | CCCCOC(=O)CCCCC(=O)OCC1=CC=CC=C1 |
| InChIKey | VRFMFQHSDWKYDM-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1-Butyl 6-(phenylmethyl) hexanedioate (CAS 4121-13-5), with molecular formula C17H24O4 and molecular weight 292.17 g/mol. IUPAC: 6-O-benzyl 1-O-butyl hexanedioate.
Chemical Property Profile of 1-Butyl 6-(phenylmethyl) hexanedioate
Property Insights of 1-Butyl 6-(phenylmethyl) hexanedioate
The XLogP value of 3.3 indicates that 1-Butyl 6-(phenylmethyl) hexanedioate 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-Butyl 6-(phenylmethyl) hexanedioate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1-Butyl 6-(phenylmethyl) hexanedioate has 0 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 1-Butyl 6-(phenylmethyl) hexanedioate?
The CAS number of 1-Butyl 6-(phenylmethyl) hexanedioate is 4121-13-5.
What is the molecular formula of 1-Butyl 6-(phenylmethyl) hexanedioate?
The molecular formula of 1-Butyl 6-(phenylmethyl) hexanedioate is C17H24O4.
What is the molecular weight of 1-Butyl 6-(phenylmethyl) hexanedioate?
The molecular weight of 1-Butyl 6-(phenylmethyl) hexanedioate is 292.17 g/mol.
Where can I buy 1-Butyl 6-(phenylmethyl) hexanedioate?
You can request a quote for 1-Butyl 6-(phenylmethyl) hexanedioate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1-Butyl 6-(phenylmethyl) hexanedioate?
Yes, KEHONG BIO provides custom synthesis services for 1-Butyl 6-(phenylmethyl) hexanedioate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.