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Home> Encyclopedia > Hot Product Listed 5   > 5-Hepten-3-ynoic acid,2,2-dimethyl-7-[(1-naphthalenylmethyl)amino]-, (5E)-
527-07-1 structure

5-Hepten-3-ynoic acid,2,2-dimethyl-7-[(1-naphthalenylmethyl)amino]-, (5E)-

Iupac Name:sodium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CAS No.:527-07-1
Molecular Weight:218.14
Molecular Formula:C20H24O2 (isomer)
Names and Identifiers
Synonyms

5-Hepten-3-ynoicacid, 2,2-dimethyl-7-[(1-naphthalenylmethyl)amino]-, (E)- N-Desmethylcarboxyterbinafine

Inchi
InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1
InChkey
UPMFZISCCZSDND-JJKGCWMISA-M
Canonical Smiles
C(C(C(C(C(C(=O)[O-])O)O)O)O)O.[Na+]
Isomers Smiles
C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
Properties
Melting Point
206 °C (dec.)(lit.)
Boiling Point
526.571°C at 760 mmHg
Vapour
4.95E-21mmHg at 25°C
HS Code
29181600
Safety and Handling
Safety Statements
24/25
Transport
50kgs
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

Computational chemical data
  • Molecular Weight:218.14g/mol
  • Molecular Formula:C20H24O2
  • Compound Is Canonicalized:True
  • Exact Mass:218.04
  • Monoisotopic Mass:218.04
  • Complexity:176
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:141A^2
  • Heavy Atom Count:14
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADccBgOCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAAAgAI AACQCAIAAAAAAAAAAAFAAAABEBYAAAAAQAAFIAABAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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