| CAS Number | 377085-57-9 |
| Catalog Number | AG003DNE(AGN-PC-0WG3LM) |
| Chemical Name | 1,4-Cyclohexanedimethanol Diisovalerate |
| IUPAC Name | [4-(3-methylbutanoyloxymethyl)cyclohexyl]methyl 3-methylbutanoate |
| InChI | InChI=1S/C18H32O4/c1-13(2)9-17(19)21-11-15-5-7-16(8-6-15)12-22-18(20)10-14(3)4/h13-16H,5-12H2,1-4H3 |
| InChI Key | HCMXPRHTVNDCEZ-UHFFFAOYSA-N |
| MDL Number | MFCD00060061 |
| Molecular Formula | C18H32O4 |
| Molecular Weight | 312.4443 |
| SMILES | CC(C)CC(OCC1CCC(COC(CC(C)C)=O)CC1)=O |
| Synonyms | 377085-57-9,
Cyclohexane-1,4-diylbis(methylene) bis(3-methylbutanoate),
ZINC2528010,
1,4-Cyclohexanedimethanol Diisovalerate (cis- and trans- mixture),
1,4-Cyclohexanedimethanol Diisovalerate,
c1135,
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| Complexity | 307 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 312.23006g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 312.4g/mol |
| Monoisotopic Mass | 312.23006g/mol |
| Rotatable Bond Count | 10 |
| Topological Polar Surface Area | 52.6Ų |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number