| CAS Number | 83704-03-4 |
| Catalog Number | AG0036HP(AGN-PC-0UP7R6) |
| Chemical Name | 1-(tert-butoxy)-2-ethylhexane |
| EC Number | 280-522-5 |
| IUPAC Name | 3-[(2-methylpropan-2-yl)oxymethyl]heptane |
| InChI | InChI=1S/C12H26O/c1-6-8-9-11(7-2)10-13-12(3,4)5/h11H,6-10H2,1-5H3 |
| InChI Key | JATPQYIRMHQKTK-UHFFFAOYSA-N |
| MDL Number | MFCD31568162 |
| Molecular Formula | C12H26O |
| Molecular Weight | 186.3342 |
| SMILES | CC(C)(OCC(CC)CCCC)C |
| Synonyms | 3-[(1,1-DIMETHYLETHOXY)METHYL]HEPTANE,
83704-03-4,
3-((1,1-Dimethylethoxy)methyl)heptane,
EINECS 280-522-5,
3-[(2-methylpropan-2-yl)oxymethyl]heptane,
AC1LC0V0,
SCHEMBL2280801,
Ether, 2-ethylhexyl tert-butyl,
3-(tert-Butoxymethyl)heptane #,
CTK5F0972,
JATPQYIRMHQKTK-UHFFFAOYSA-N,
KS-000002KW,
Heptane,3-[(1,1-dimethylethoxy)methyl]-,
C12H26O,
C12-H26-O,
CID545858,
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| Complexity | 113 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 186.198g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Hydrogen Bond Acceptor Count | 1 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 186.339g/mol |
| Monoisotopic Mass | 186.198g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 9.2A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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