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693-36-7 | Dioctadecyl 3,3-Thiodipropionate
CAS No: 693-36-7 Catalog No: AG003POK MDL No:MFCD00026684
Product Description
Catalog Number:
AG003POK
Chemical Name:
Dioctadecyl 3,3-Thiodipropionate
CAS Number:
693-36-7
Molecular Formula:
C42H82O4S
Molecular Weight:
683.1631
MDL Number:
MFCD00026684
IUPAC Name:
octadecyl 3-(3-octadecoxy-3-oxopropyl)sulfanylpropanoate
InChI:
InChI=1S/C42H82O4S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-45-41(43)35-39-47-40-36-42(44)46-38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-40H2,1-2H3
InChI Key:
PWWSSIYVTQUJQQ-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCCCCCCC
UNII:
B40A12D0GL
NSC Number:
65493
Properties
Complexity:
574
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
682.593g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
683.174g/mol
Monoisotopic Mass:
682.593g/mol
Rotatable Bond Count:
42
Topological Polar Surface Area:
77.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
18.2
Literature
| Title | Journal |
|---|---|
| Final safety assessment of thiodipropionic acid and its dialkyl esters as used in cosmetics. | International journal of toxicology 20100701 |
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