3-甲基-2-亚甲基丁醛
TL;DR: 3-甲基-2-亚甲基丁醛 (CAS 4417-80-5) is a chemical compound with molecular formula C6H10O and molecular weight 98.07 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
3-甲基-2-亚甲基丁醛
3-methyl-2-methylidenebutanal
Also Known As: 3-methyl-2-methylidenebutanal, 2-ISOPROPYLACROLEIN, 3-Methyl-2-methylenebutyraldehyde, 2-Isopropylpropenal, 2-isopropyl-2-propenal
| Molecular Formula | C6H10O |
|---|---|
| Molecular Weight | 98.07 g/mol |
| LogP | 1.5 |
| Topological Polar Surface Area | 17.1 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 1 |
| Rotatable Bonds | 2 |
| Exact Mass | 98.073166 |
| Heavy Atoms | 7 |
| Complexity | 82.0 |
Chemical Identifiers
| CAS Number | 4417-80-5 |
|---|---|
| SMILES | CC(C)C(=C)C=O |
| InChIKey | QOUVUDUTJPGJNG-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 10 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
3-甲基-2-亚甲基丁醛 (CAS 4417-80-5), with molecular formula C6H10O and molecular weight 98.07 g/mol. IUPAC: 3-methyl-2-methylidenebutanal.
Chemical Property Profile of 3-甲基-2-亚甲基丁醛
Property Insights of 3-甲基-2-亚甲基丁醛
The XLogP value of 1.5 suggests moderate lipophilicity, balancing water solubility and membrane permeability for 3-甲基-2-亚甲基丁醛. With a topological polar surface area (TPSA) of 17.1 Ų, 3-甲基-2-亚甲基丁醛 exhibits relatively low polarity, potentially indicating favorable cell membrane permeability. Following Lipinski's Rule of Five, 3-甲基-2-亚甲基丁醛 has 0 hydrogen bond donor(s) and 1 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-2-亚甲基丁醛?
The CAS number of 3-甲基-2-亚甲基丁醛 is 4417-80-5.
What is the molecular formula of 3-甲基-2-亚甲基丁醛?
The molecular formula of 3-甲基-2-亚甲基丁醛 is C6H10O.
What is the molecular weight of 3-甲基-2-亚甲基丁醛?
The molecular weight of 3-甲基-2-亚甲基丁醛 is 98.07 g/mol.
Where can I buy 3-甲基-2-亚甲基丁醛?
You can request a quote for 3-甲基-2-亚甲基丁醛 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-2-亚甲基丁醛?
Yes, KEHONG BIO provides custom synthesis services for 3-甲基-2-亚甲基丁醛 and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.