| CAS Number | 1185057-55-9 |
| Catalog Number | AG0076AG(AGN-PC-0WAHD1) |
| Chemical Name | 1,1′-[2-(Chloromethyl-d2)-1,2-ethanediyl-1,1,2-d3] dihexadecanoate |
| IUPAC Name | (3-chloro-1,1,2,3,3-pentadeuterio-2-hexadecanoyloxypropyl) hexadecanoate |
| InChI | InChI=1S/C35H67ClO4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32H2,1-2H3/i31D2,32D2,33D |
| InChI Key | MQWXVGSHNINWHB-YYRBTATQSA-N |
| MDL Number | MFCD09840072 |
| Molecular Formula | C35H67ClO4 |
| Molecular Weight | 587.3571 |
| SMILES | O=C(OCC(OC(=O)CCCCCCCCCCCCCCC)CCl)CCCCCCCCCCCCCCC |
| Synonyms | rac 1,2-Bis-palmitoyl-3-chloropropanediol-d5,
1185057-55-9,
3-MCPD-1,2-dipalmitoyl Ester-d5,
3-Chloropropane-1,2-diol-d5 Dipalmiate,
FT-0663361,
rac 1,2-Di-palmitoyl-3-chloropropanediol-d5,
J-003792,
Hexadecanoic Acid 1,1 inverted exclamation mark -[1-Chloromethyl)-1,2-ethanediyl-d5] Ester,
MQWXVGSHNINWHB-YYRBTATQSA-N,
rac 1,2-Bis-palmitol-3-chloropropanediol-d5,
CS-O-14416,
CS-T-49393,
3-Chloro-1,2-propandiol-dipalmitate D5,
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| Complexity | 540 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 591.504g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 40 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 5 |
| Molecular Weight | 592.398g/mol |
| Monoisotopic Mass | 591.504g/mol |
| Rotatable Bond Count | 34 |
| Topological Polar Surface Area | 52.6A^2 |
| Undefined Atom Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 15.3 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number