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Tetradecanoic acid,2-[[3-[[(2-ethoxyphenyl)amino]carbonyl]-4-hydroxy-1-naphthalenyl]oxy]- structure
Tetradecanoic acid,2-[[3-[[(2-ethoxyphenyl)amino]carbonyl]-4-hydroxy-1-naphthalenyl]oxy]- structure

Tetradecanoic acid,2-[[3-[[(2-ethoxyphenyl)amino]carbonyl]-4-hydroxy-1-naphthalenyl]oxy]-

Iupac Name:(Z)-octadec-9-en-1-ol
CAS No.:143-28-2
Molecular Weight:268.485
1. Names and Identifiers
1.1 Name
Tetradecanoic acid,2-[[3-[[(2-ethoxyphenyl)amino]carbonyl]-4-hydroxy-1-naphthalenyl]oxy]-
1.2 CAS No.
143-28-2
1.3 CID
5284499
1.4 Molecular Formula
C19H27N3O6 (isomer)
1.5 Inchi
InChI=1S/C18H36O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h9-10,19H,2-8,11-18H2,1H3/b10-9-
1.6 InChkey
ALSTYHKOOCGGFT-KTKRTIGZSA-N
1.7 Canonical Smiles
CCCCCCCCC=CCCCCCCCCO
1.8 Isomers Smiles
CCCCCCCC/C=C\CCCCCCCCO
2. 3D Conformer
3. Properties
3.1 Melting Point
5℃
3.2 Vapour
1E-05mmHg at 25°C
3.3 Refractive Index
1.459-1.464
4. Safety and Handling
4.1 Risk Statements
R38
4.2 Safety Statements
S26;S36
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:268.485g/mol
  • Molecular Formula:C19H27N3O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:7.4
  • Exact Mass:268.277
  • Monoisotopic Mass:268.277
  • Complexity:175
  • Rotatable Bond Count:15
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2A^2
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACggAICAAAAAgCA ACBCAAAAAAAgAAAICAAAAAgAEAIAAQAAQAAEgAAIAAOAwKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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