| CAS Number | 27610-89-5 |
| Catalog Number | AG01BUP0(AGN-PC-0LPKNV) |
| Chemical Name | 2-(propan-2-yl)hexanoic acid |
| IUPAC Name | 2-propan-2-ylhexanoic acid |
| InChI | InChI=1S/C9H18O2/c1-4-5-6-8(7(2)3)9(10)11/h7-8H,4-6H2,1-3H3,(H,10,11) |
| InChI Key | GNAKABFIXDKLCV-UHFFFAOYSA-N |
| MDL Number | MFCD12794594 |
| Molecular Formula | C9H18O2 |
| Molecular Weight | 158.2380 |
| SMILES | CCCCC(C(O)=O)C(C)C |
| Synonyms | 2-(propan-2-yl)hexanoic acid,
2-isopropyl-hexanoic acid,
27610-89-5,
LMFA01020152,
2-isopropylhexanoic acid,
AC1NR0KF,
2-isopropyl hexanoic acid,
2-propan-2-ylhexanoic acid,
SCHEMBL406135,
CID5282684,
FA(9:0),
|
| Complexity | 119 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 158.131g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Hydrogen Bond Acceptor Count | 2 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 158.241g/mol |
| Monoisotopic Mass | 158.131g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number