Neopentyl glycol diacetate
TL;DR: Neopentyl glycol diacetate (CAS 13431-57-7) is a chemical compound with molecular formula C9H16O4 and molecular weight 188.10 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3-acetyloxy-2,2-dimethylpropyl) acetate
Also Known As: Neopentyl glycol diacetate, alpha-Aspartylalanine, 2,3-propanediol diacetate, 3-(Acetyloxy)-2,2-dimethylpropyl acetate, 2,2-dimethylpropane-1,3-diyl diacetate
| Molecular Formula | C9H16O4 |
|---|---|
| Molecular Weight | 188.10 g/mol |
| LogP | 1.2 |
| Topological Polar Surface Area | 52.6 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 6 |
| Exact Mass | 188.10486 |
| Heavy Atoms | 13 |
| Complexity | 176.0 |
Chemical Identifiers
| CAS Number | 13431-57-7 |
|---|---|
| SMILES | CC(=O)OCC(C)(C)COC(=O)C |
| InChIKey | ZFFGZCTVZNNVLP-UHFFFAOYSA-N |
Product Overview
Neopentyl glycol diacetate (CAS 13431-57-7), with molecular formula C9H16O4 and molecular weight 188.10 g/mol. IUPAC: (3-acetyloxy-2,2-dimethylpropyl) acetate.
Chemical Property Profile of Neopentyl glycol diacetate
Property Insights of Neopentyl glycol diacetate
The XLogP value of 1.2 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Neopentyl glycol diacetate. With a topological polar surface area (TPSA) of 52.6 Ų, Neopentyl glycol diacetate exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Neopentyl glycol 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 Neopentyl glycol diacetate?
The CAS number of Neopentyl glycol diacetate is 13431-57-7.
What is the molecular formula of Neopentyl glycol diacetate?
The molecular formula of Neopentyl glycol diacetate is C9H16O4.
What is the molecular weight of Neopentyl glycol diacetate?
The molecular weight of Neopentyl glycol diacetate is 188.10 g/mol.
Where can I buy Neopentyl glycol diacetate?
You can request a quote for Neopentyl glycol diacetate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Neopentyl glycol diacetate?
Yes, KEHONG BIO provides custom synthesis services for Neopentyl glycol diacetate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.