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2598-99-4 | Hexadecanoic acid, octadecyl ester
CAS No: 2598-99-4 Catalog No: AG002RA1 MDL No:
Product Description
Catalog Number:
AG002RA1
Chemical Name:
Hexadecanoic acid, octadecyl ester
CAS Number:
2598-99-4
Molecular Formula:
C34H68O2
Molecular Weight:
508.9025
IUPAC Name:
octadecyl hexadecanoate
InChI:
InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h3-33H2,1-2H3
InChI Key:
BILPUZXRUDPOOF-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
UNII:
214W90O2XZ
Properties
Complexity:
406
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
508.522g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
508.916g/mol
Monoisotopic Mass:
508.522g/mol
Rotatable Bond Count:
32
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
16.3
Literature
| Title | Journal |
|---|---|
| Safety assessment of stearyl heptanoate and related stearyl alkanoates as used in cosmetics. | International journal of toxicology 20120101 |
| [Study on the chemical constituents from Melicope ptelefolia]. | Zhong yao cai = Zhongyaocai = Journal of Chinese medicinal materials 20110301 |
| [The most frequent allergens in allergic contact dermatitis]. | Deutsche medizinische Wochenschrift (1946) 20060714 |
| Patch testing with patients' own cosmetics and toiletries--results of the IVDK*, 1998-2002. | Contact dermatitis 20051001 |
| Diaminodiphenylmethane (DDM): frequency of sensitization, clinical relevance and concomitant positive reactions. | Contact dermatitis 20010501 |
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