1,3-Butanediol diacetate
TL;DR: 1,3-Butanediol diacetate (CAS 1117-31-3) is a chemical compound with molecular formula C8H14O4 and molecular weight 174.09 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-acetyloxybutyl acetate
Also Known As: 1,3-Butanediol diacetate, Butane-1,3-diyl diacetate, 1,3-Diacetoxybutane, 1,3-Butylene diacetate, 3-acetyloxybutyl acetate
| Molecular Formula | C8H14O4 |
|---|---|
| Molecular Weight | 174.09 g/mol |
| LogP | 0.8 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 174.0892 |
| Heavy Atoms | 12 |
| Complexity | 164.0 |
Chemical Identifiers
| CAS Number | 1117-31-3 |
|---|---|
| SMILES | CC(CCOC(=O)C)OC(=O)C |
| InChIKey | MPAGVACEWQNVQO-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 8 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
1,3-Butanediol diacetate (CAS 1117-31-3), with molecular formula C8H14O4 and molecular weight 174.09 g/mol. IUPAC: 3-acetyloxybutyl acetate.
Chemical Property Profile of 1,3-Butanediol diacetate
Property Insights of 1,3-Butanediol diacetate
The XLogP value of 0.8 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 1,3-Butanediol diacetate. With a topological polar surface area (TPSA) of 52.6 Ų, 1,3-Butanediol diacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 1,3-Butanediol diacetate 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 1,3-Butanediol diacetate?
The CAS number of 1,3-Butanediol diacetate is 1117-31-3.
What is the molecular formula of 1,3-Butanediol diacetate?
The molecular formula of 1,3-Butanediol diacetate is C8H14O4.
What is the molecular weight of 1,3-Butanediol diacetate?
The molecular weight of 1,3-Butanediol diacetate is 174.09 g/mol.
Where can I buy 1,3-Butanediol diacetate?
You can request a quote for 1,3-Butanediol diacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 1,3-Butanediol diacetate?
Yes, KEHONG BIO provides custom synthesis services for 1,3-Butanediol diacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.