Isobutyl nitrite
TL;DR: Isobutyl nitrite (CAS 542-56-3) is a chemical compound with molecular formula C4H9NO2 and molecular weight 103.06333 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
2-methylpropyl nitrite
Also Known As: ISOBUTYL NITRITE, Isobutylnitrite, 2-methylpropyl nitrite, Blackjack, Isobutylnitrit
Application Areas
Top 5 of 17 IPC patent classification(s) from the SureChEMBL global patent database.
Technical Specifications
| Molecular Formula | C4H9NO2 |
| Molecular Weight | 103.06333 g/mol |
| XLogP | 1.4 |
| Topological Polar Surface Area (TPSA) | 38.7 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 2 |
| Exact Mass | 103.06333 Da |
| Heavy Atoms | 7 |
| Complexity | 53.0 |
| Boiling Point | 153 °F at 760 mmHg (NTP, 1992) |
| Density | 0.87 at 72 °F (NTP, 1992) - Less dense than water; will float |
| Flash Point | -10 °F (NTP, 1992) |
| Vapor Pressure | 10 mmHg at 68 °F ; 17.80 mmHg at 86 °F (NTP, 1992) |
| Refractive Index | INDEX OF REFRACTION: 1.3715 AT 22 °C/D |
| Solubility | less than 1 mg/mL at 66 °F (NTP, 1992) |
| SMILES | CC(C)CON=O |
| InChIKey | APNSGVMLAYLYCT-UHFFFAOYSA-N |
Product Description
Applications: Isobutyl nitrite is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and custom-synthesis project (mg to ton scale), with full analytical documentation (COA, MSDS, HPLC, NMR, MS).
A heterocyclic building block supplied by CoreyChem, Isobutyl nitrite (CAS 542-56-3) has the molecular formula C4H9NO2 and a molecular weight of 103.06 g/mol. Reported properties include a density of 0.87 at 72 °F (NTP, 1992) - Less dense than water; will float g/cm³, a solubility: less than 1 mg/mL at 66 °F (NTP, 1992). Synonyms include ISOBUTYL NITRITE and Isobutylnitrite.
Custom synthesis and full analytical documentation (COA/MSDS) are available from CoreyChem. Request a quotation with your required quantity and purity for current lead time and pricing.
Chemical Property Profile of Isobutyl nitrite
Property Insights of Isobutyl nitrite
The XLogP value of 1.4 suggests moderate lipophilicity, balancing water solubility and membrane permeability for Isobutyl nitrite. With a topological polar surface area (TPSA) of 38.7 Ų, Isobutyl nitrite exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, Isobutyl nitrite has 0 hydrogen bond donor(s) and 3 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
What is the CAS number of Isobutyl nitrite?
The CAS number of Isobutyl nitrite is 542-56-3.
What is the molecular formula of Isobutyl nitrite?
The molecular formula of Isobutyl nitrite is C4H9NO2.
What is the molecular weight of Isobutyl nitrite?
The molecular weight of Isobutyl nitrite is 103.06333 g/mol.
What are the applications of Isobutyl nitrite?
Isobutyl nitrite is used in heterocycle construction in medicinal chemistry and agrochemical discovery, as well as pharmaceutical synthesis routes and API production. It commonly serves as a versatile building block for organic synthesis. Available from CoreyChem as both catalog item and...
Where can I buy Isobutyl nitrite?
You can request a quote for Isobutyl nitrite directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Isobutyl nitrite?
Yes, CoreyChem provides custom synthesis services for Isobutyl nitrite and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.