| CAS Number | 60308-87-4 |
| Catalog Number | AG00EFKP(AGN-PC-0NKGMQ) |
| Chemical Name | 3,5-Dimethylhexanoic acid |
| IUPAC Name | 3,5-dimethylhexanoic acid |
| InChI | InChI=1S/C8H16O2/c1-6(2)4-7(3)5-8(9)10/h6-7H,4-5H2,1-3H3,(H,9,10) |
| InChI Key | KTWWTCBUJPAASC-UHFFFAOYSA-N |
| MDL Number | MFCD02258569 |
| Molecular Formula | C8H16O2 |
| Molecular Weight | 144.2114 |
| SMILES | CC(CC(CC(O)=O)C)C |
| Synonyms | 3,5-dimethylhexanoic acid,
60308-87-4,
Hexanoic acid, 3,5-dimethyl-,
AC1Q1P3Y,
3,5-dimethyl hexanoic acid,
SCHEMBL968570,
AKOS008113594,
MCULE-6189870651,
NE32069,
EN300-67054,
A817643,
A1-03485,
Isooctanoic acid,
UNII-UU90Y7VS8X,
UU90Y7VS8X,
25103-52-0,
|
| Complexity | 108 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 144.115g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 144.214g/mol |
| Monoisotopic Mass | 144.115g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number