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Home> Encyclopedia > Hot Product Listed 2   > 2,6-Heptanediol,(2R,6R)-
170658-21-6 structure

2,6-Heptanediol,(2R,6R)-

Iupac Name:(2E)-2-(3,3-dimethyl-2,
4-dihydroisoquinolin-1-ylidene)-N-(2-methylphenyl)acetamide
CAS No.:170658-21-6
Molecular Weight:306.40148
Molecular Formula:C12H20O5 (isomer)
Names and Identifiers
Synonyms

(2R,6R)-2,6-HEPTANEDIOL (R)-5-CHLORO-2-PENTANOL 99.5+% (ENZ.) ANHYDROUS 2,6-Heptanediol,[R-(R*,R*)]- (9CI)

Inchi
InChI=1/C20H22N2O/c1-14-8-4-7-11-17(14)21-19(23)12-18-16-10-6-5-9-15(16)13-20(2,3)22-18/h4-12,22H,13H2,1-3H3,(H,21,23)/b18-12+
Canonical Smiles
CC1=CC=CC=C1NC(=O)C=C2C3=CC=CC=C3CC(N2)(C)C
Isomers Smiles
CC1=CC=CC=C1NC(=O)/C=C/2\C3=CC=CC=C3CC(N2)(C)C
Properties
Density
1.006
Boiling Point
282°C at 760 mmHg
Vapour
9.53E-11mmHg at 25°C
Refractive Index
1.644
Flash Point
178.4°C
Computational chemical data
  • Molecular Weight:306.40148g/mol
  • Molecular Formula:C12H20O5
  • Exact Mass:306.173213
  • Monoisotopic Mass:306.173213
  • Complexity:468
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:41.1
  • Heavy Atom Count:23
  • 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
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