| CAS Number | 5601-58-1 |
| Catalog Number | AG01A08U |
| Chemical Name | methyl 6-methyl-7-oxooctanoate |
| IUPAC Name | methyl 6-methyl-7-oxooctanoate |
| InChI | InChI=1S/C10H18O3/c1-8(9(2)11)6-4-5-7-10(12)13-3/h8H,4-7H2,1-3H3 |
| InChI Key | JHXZNIABSDHLMR-UHFFFAOYSA-N |
| MDL Number | MFCD22392011 |
| Molecular Formula | C10H18O3 |
| Molecular Weight | 186.2481 |
| SMILES | COC(CCCCC(C(C)=O)C)=O |
| Synonyms | methyl 6-methyl-7-oxooctanoate,
5601-58-1,
SCHEMBL20767532,
6-Acetylenanthic acid methyl ester,
AKOS033351725,
MCULE-6745811812,
NE32221,
Z1446874734,
|
| Complexity | 175 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 186.126g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 186.251g/mol |
| Monoisotopic Mass | 186.126g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 43.4A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number