Isooctanoic acid, methyl ester
methyl 6-methylheptanoate
Also Known As: methyl 6-methylheptanoate|Methyl isooctanoate|methylisooctanoate|Methyl 6-methyl heptanoate|6-Methylheptanoic acid methyl ester|starbld0004336|isooctanoic acid methylester|Isooctanoic acid, methyl ester|Isooctanoic acid, methyl ester (9CI)|EINECS 291-640-1|6-Methylheptanoic acid, methyl ester|Heptanoic acid, 6-methyl, methyl ester|METHYL ISOOCTANOATE (MIXTURE OF ISOMERS)|291-640-1
| Molecular Formula | C9H18O2 |
|---|---|
| Molecular Weight | 158.13068 g/mol |
| LogP | 3.3 |
| Topological Polar Surface Area | 26.3 Ų |
| Hydrogen Bond Donors | 0 |
| Hydrogen Bond Acceptors | 2 |
| Rotatable Bonds | 6 |
| Exact Mass | 158.13068 |
| Monoisotopic Mass | 158.13068 |
| Heavy Atoms | 11 |
| Complexity | 108.0 |
Chemical Identifiers
| CAS Number | 90453-99-9 |
|---|---|
| SMILES | CC(C)CCCCC(=O)OC |
| InChIKey | QIYDQYBDGDYJKD-UHFFFAOYSA-N |
Patent-Derived Application Labels
Derived from 4 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Isooctanoic acid, methyl ester (CAS 90453-99-9), with molecular formula C9H18O2 and molecular weight 158.13068 g/mol. IUPAC: methyl 6-methylheptanoate.
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