Butane-1,4-diol
TL;DR: Butane-1,4-diol (CAS 53504-41-9) is a chemical compound with molecular formula C25H42N2O6 and molecular weight 466.3043 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
butane-1,4-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
Also Known As: Butane-1,4-diol, POLYURETHANE, 2-Oxepanone 1,4-butanediol 1,1'-methylenebis(4-isocyanatocyclohexane) polymer, (C15-H22-N2-O2.C6-H10-O2.C4-H10-O2)x-, 2-Oxepanone, polymer with 1,4-butanediol and 1,1'-methylenebis[4-isocyanatocyclohexane]
Technical Specifications
| Molecular Formula | C25H42N2O6 |
| Molecular Weight | 466.3043 g/mol |
| XLogP | 4.02 |
| Topological Polar Surface Area (TPSA) | 126.0 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 7 |
| Exact Mass | 466.3043 Da |
| Heavy Atoms | 33 |
| Complexity | 438.0 |
| SMILES | C1CCC(=O)OCC1.C1CC(CCC1CC2CCC(CC2)N=C=O)N=C=O.C(CCO)CO |
| InChIKey | ZECDNEGVMOSZJI-UHFFFAOYSA-N |
Chemical Property Profile of Butane-1,4-diol
Property Insights of Butane-1,4-diol
The XLogP value of 4.02 indicates that Butane-1,4-diol is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 126.0 Ų falls within the moderate polarity range, balancing permeability and solubility for Butane-1,4-diol. Following Lipinski's Rule of Five, Butane-1,4-diol has 2 hydrogen bond donor(s) and 8 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Butane-1,4-diol?
The CAS number of Butane-1,4-diol is 53504-41-9.
What is the molecular formula of Butane-1,4-diol?
The molecular formula of Butane-1,4-diol is C25H42N2O6.
What is the molecular weight of Butane-1,4-diol?
The molecular weight of Butane-1,4-diol is 466.3043 g/mol.
Where can I buy Butane-1,4-diol?
You can request a quote for Butane-1,4-diol directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Butane-1,4-diol?
Yes, CoreyChem provides custom synthesis services for Butane-1,4-diol and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.