Neopentyl glycol diisooctanoate
TL;DR: Neopentyl glycol diisooctanoate (CAS 129726-86-9) is a chemical compound with molecular formula C21H40O4 and molecular weight 356.29 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
[2,2-dimethyl-3-(6-methylheptanoyloxy)propyl] 6-methylheptanoate
Also Known As: Neopentyl glycol diisooctanoate, neopentyl glycol di-isooctanoate, neopentyl glycol di-iso-octanoate, 2,2-Dimethyl-1,3-propanediyl isooctanoate, Isooctanoic acid, 2,2-dimethyl-1,3-propanediyl ester
| Molecular Formula | C21H40O4 |
|---|---|
| Molecular Weight | 356.29 g/mol |
| LogP | 6.6 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 16 |
| Exact Mass | 356.29266 |
| Heavy Atoms | 25 |
| Complexity | 338.0 |
Chemical Identifiers
| CAS Number | 129726-86-9 |
|---|---|
| SMILES | CC(C)CCCCC(=O)OCC(C)(C)COC(=O)CCCCC(C)C |
| InChIKey | OSJHTLOGFHGOEK-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 7 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Neopentyl glycol diisooctanoate (CAS 129726-86-9), with molecular formula C21H40O4 and molecular weight 356.29 g/mol. IUPAC: [2,2-dimethyl-3-(6-methylheptanoyloxy)propyl] 6-methylheptanoate.
Chemical Property Profile of Neopentyl glycol diisooctanoate
Property Insights of Neopentyl glycol diisooctanoate
The XLogP value of 6.6 indicates that Neopentyl glycol diisooctanoate is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. With a topological polar surface area (TPSA) of 52.6 Ų, Neopentyl glycol diisooctanoate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Neopentyl glycol diisooctanoate has 0 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Neopentyl glycol diisooctanoate?
The CAS number of Neopentyl glycol diisooctanoate is 129726-86-9.
What is the molecular formula of Neopentyl glycol diisooctanoate?
The molecular formula of Neopentyl glycol diisooctanoate is C21H40O4.
What is the molecular weight of Neopentyl glycol diisooctanoate?
The molecular weight of Neopentyl glycol diisooctanoate is 356.29 g/mol.
Where can I buy Neopentyl glycol diisooctanoate?
You can request a quote for Neopentyl glycol diisooctanoate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Neopentyl glycol diisooctanoate?
Yes, KEHONG BIO provides custom synthesis services for Neopentyl glycol diisooctanoate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.