3,4-Heptanedione
TL;DR: 3,4-Heptanedione (CAS 13706-89-3) is a chemical compound with molecular formula C7H12O2 and molecular weight 128.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
heptane-3,4-dione
Also Known As: 3,4-Heptanedione, heptane-3,4-dione, 4-heptaonone, 237-242-3, EINECS 237-242-3
| Molecular Formula | C7H12O2 |
|---|---|
| Molecular Weight | 128.08 g/mol |
| LogP | 0.9 |
| Topological Polar Surface Area | 34.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 4 |
| Exact Mass | 128.08372 |
| Heavy Atoms | 9 |
| Complexity | 116.0 |
Chemical Identifiers
| CAS Number | 13706-89-3 |
|---|---|
| SMILES | CCCC(=O)C(=O)CC |
| InChIKey | LBCCPKFTHIBIKU-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 14 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3,4-Heptanedione (CAS 13706-89-3), with molecular formula C7H12O2 and molecular weight 128.08 g/mol. IUPAC: heptane-3,4-dione.
Chemical Property Profile of 3,4-Heptanedione
Property Insights of 3,4-Heptanedione
The XLogP value of 0.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3,4-Heptanedione. With a topological polar surface area (TPSA) of 34.1 Ų, 3,4-Heptanedione exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3,4-Heptanedione 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 3,4-Heptanedione?
The CAS number of 3,4-Heptanedione is 13706-89-3.
What is the molecular formula of 3,4-Heptanedione?
The molecular formula of 3,4-Heptanedione is C7H12O2.
What is the molecular weight of 3,4-Heptanedione?
The molecular weight of 3,4-Heptanedione is 128.08 g/mol.
Where can I buy 3,4-Heptanedione?
You can request a quote for 3,4-Heptanedione directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3,4-Heptanedione?
Yes, KEHONG BIO provides custom synthesis services for 3,4-Heptanedione and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.