| CAS Number | 41065-91-2 |
| Catalog Number | AG00C06L(AGN-PC-00008Q) |
| Chemical Name | 3-Ethylhexanoic acid |
| IUPAC Name | 3-ethylhexanoic acid |
| InChI | InChI=1S/C8H16O2/c1-3-5-7(4-2)6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10) |
| InChI Key | UWWDUVVCVCAPNU-UHFFFAOYSA-N |
| MDL Number | MFCD00049200 |
| Molecular Formula | C8H16O2 |
| Molecular Weight | 144.2114 |
| SMILES | CCCC(CC)CC(O)=O |
| Synonyms | 3-ETHYLHEXANOIC ACID,
41065-91-2,
Hexanoic acid, 3-ethyl-,
3-Ethylhexanoicacid,
3-ethyl hexanoic acid,
AC1L20FH,
SCHEMBL940383,
CTK1D8561,
AKOS006272370,
FCH2613028,
ACM41065912,
CC-15007,
FT-0703248,
C-24960,
8060BFA4-5E5D-464C-8ACD-A17316E2EBE1,
CID38755,
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| Complexity | 99.4 |
| 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 | 5 |
| Topological Polar Surface Area | 37.3A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 2.7 |
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Certificate of Analysis
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