3-甲基庚烷
TL;DR: 3-甲基庚烷 (CAS 589-81-1) is a chemical compound with molecular formula C8H18 and molecular weight 114.14 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-甲基庚烷
3-methylheptane
Also Known As: 3-METHYLHEPTANE, Heptane, 3-methyl-, 2-Ethylhexane, 3-methyl-heptane, 2-Butylbutane
| Molecular Formula | C8H18 |
|---|---|
| Molecular Weight | 114.14 g/mol |
| LogP | 4.3 |
| Topological Polar Surface Area | 0.0 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 0 |
| Rotatable Bonds | 4 |
| Exact Mass | 114.140854 |
| Heavy Atoms | 8 |
| Complexity | 39.0 |
| Melting Point | -100 °C |
| Boiling Point | 118.00 °C. @ 760.00 mm Hg |
| Solubility | 0.000792 mg/mL at 25 °C |
| Vapor Pressure | 19.6 [mmHg] |
Chemical Identifiers
| CAS Number | 589-81-1 |
|---|---|
| SMILES | CCCCC(C)CC |
| InChIKey | LAIUFBWHERIJIH-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 22 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-甲基庚烷 (CAS 589-81-1), with molecular formula C8H18 and molecular weight 114.14 g/mol. IUPAC: 3-methylheptane.
Chemical Property Profile of 3-甲基庚烷
Property Insights of 3-甲基庚烷
The XLogP value of 4.3 indicates that 3-甲基庚烷 is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 0.0 Ų, 3-甲基庚烷 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-甲基庚烷 has 0 hydrogen bond donor(s) and 0 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-甲基庚烷?
The CAS number of 3-甲基庚烷 is 589-81-1.
What is the molecular formula of 3-甲基庚烷?
The molecular formula of 3-甲基庚烷 is C8H18.
What is the molecular weight of 3-甲基庚烷?
The molecular weight of 3-甲基庚烷 is 114.14 g/mol.
Where can I buy 3-甲基庚烷?
You can request a quote for 3-甲基庚烷 directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for 3-甲基庚烷?
Yes, KEHONG BIO provides custom synthesis services for 3-甲基庚烷 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.