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Home> Encyclopedia > Hot Product Listed 2   > 2,4-Pentanediol,(2R,4R)-rel-
620590-34-3 structure

2,4-Pentanediol,(2R,4R)-rel-

Iupac Name:2-benzo[e][1]benzofuran-1-yl-N-ethyl-N-(3-methylphenyl)acetamide
CAS No.:620590-34-3
Molecular Weight:343.426
Molecular Formula:C33H39NO9S (isomer)
Names and Identifiers
Synonyms

(?à)-2,4-Pentanediol (R*,R*)-2,4-Pentanediol (R*,R*)-pentane-2,4-diol 2,4-Pentanediol,(R*,R*)- DL-2,4-Pentanediol DL-2,4-Pentanediol,97% Meso-2,4-Pentanediol, 99% meso-2,4-Pentanediol,99% rac-2,4-Pentanediol rel-(2S*,4S*)-Pentane-2,4-diol

Inchi
InChI=1S/C23H21NO2/c1-3-24(19-9-6-7-16(2)13-19)22(25)14-18-15-26-21-12-11-17-8-4-5-10-20(17)23(18)21/h4-13,15H,3,14H2,1-2H3
InChkey
QCWVPKPBUDXYJW-UHFFFAOYSA-N
Canonical Smiles
CCN(C1=CC=CC(=C1)C)C(=O)CC2=COC3=C2C4=CC=CC=C4C=C3
Properties
Boiling Point
269.1°C at 760 mmHg
Flash Point
185.9°C
Computational chemical data
  • Molecular Weight:343.426g/mol
  • Molecular Formula:C33H39NO9S
  • Compound Is Canonicalized:True
  • Exact Mass:343.157
  • Monoisotopic Mass:343.157
  • Complexity:493
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Heavy Atom Count:26
  • 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
 
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