| CAS Number | 50649-64-4 |
| Catalog Number | AG003LXF(AGN-PC-00UQVX) |
| Chemical Name | 4-N-PENTYLBENZOIC ACID 4-N-OCTYLOXYPHENYL ESTER |
| IUPAC Name | (4-octoxyphenyl) 4-pentylbenzoate |
| InChI | InChI=1S/C26H36O3/c1-3-5-7-8-9-11-21-28-24-17-19-25(20-18-24)29-26(27)23-15-13-22(14-16-23)12-10-6-4-2/h13-20H,3-12,21H2,1-2H3 |
| InChI Key | ITWWXCLUKGZJRY-UHFFFAOYSA-N |
| MDL Number | MFCD00059446 |
| Molecular Formula | C26H36O3 |
| Molecular Weight | 396.5622 |
| SMILES | O=C(OC1=CC=C(OCCCCCCCC)C=C1)C2=CC=C(CCCCC)C=C2 |
| Synonyms | 50649-64-4,
4-n-Octyloxyphenyl 4-Pentylbenzoate,
4-(octyloxy)phenyl 4-pentylbenzoate,
4-N-Pentylbenzoic acid 4'-N-octyloxyphenyl ester,
ACMC-209kot,
SCHEMBL19460698,
CTK8B1783,
DTXSID80584792,
4-n-Octyloxyphenyl 4-Amylbenzoate,
ANW-31083,
MFCD00059446,
ZINC60290801,
AKOS015839645,
ACM50649644,
TR-018099,
4-Amylbenzoic Acid 4-n-Octyloxyphenyl Ester,
FT-0706631,
P0898,
4-Pentylbenzoic Acid 4-n-Octyloxyphenyl Ester,
C-46615,
I14-61279,
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| Complexity | 406 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 396.266g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 29 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 396.571g/mol |
| Monoisotopic Mass | 396.266g/mol |
| Rotatable Bond Count | 15 |
| Topological Polar Surface Area | 35.5A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 9.1 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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