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AKOS027289448 structure
AKOS027289448 structure

AKOS027289448

Iupac Name:octadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CAS No.:2082-79-3
Molecular Weight:530.86500
1. Names and Identifiers
1.1 Name
AKOS027289448
1.2 Synonyms

4-bromo-2-hydroxy-3-(trifluoromethoxy)pyridine-5-sulfonyl chloride AK261479

1.3 CAS No.
2082-79-3
1.4 CID
16386
1.5 Molecular Formula
C14H19CLN2O (isomer)
1.6 Inchi
InChI=1S/C35H62O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-26-38-32(36)25-24-29-27-30(34(2,3)4)33(37)31(28-29)35(5,6)7/h27-28,37H,8-26H2,1-7H3
1.7 InChkey
SSDSCDGVMJFTEQ-UHFFFAOYSA-N
1.8 Canonical Smiles
CCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
1.9 Isomers Smiles
CCCCCCCCCCCCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
2. 3D Conformer
3. Properties
3.1 Melting Point
50-52°C(lit.)
3.2 Refractive Index
1.487
4. Safety and Handling
4.1 Risk Statements
R36/37/38
4.2 Safety Statements
S26-S37/39
4.3 PackingGroup
Z01
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:530.86500g/mol
  • Molecular Formula:C14H19CLN2O
  • Compound Is Canonicalized:True
  • Exact Mass:530.47
  • Monoisotopic Mass:530.47
  • Complexity:561
  • Rotatable Bond Count:23
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5A^2
  • Heavy Atom Count:38
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB8MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADgSgmAIyDoAABgCI AiDSCAACAAAgIAAAiAEECIgIJjKCERKCcAAkwBEImAeIyOCPoAACAAAIAABAAAQAABAAAAAAAAAA AA==
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