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3-deoxy- structure
3-deoxy- structure

3-deoxy-

Iupac Name:octadecyl hexadecanoate
CAS No.:8006-54-0
Molecular Weight:508.9
1. Names and Identifiers
1.1 Name
3-deoxy-
1.2 CAS No.
8006-54-0
1.3 CID
75778
1.4 Inchi
InChI=1S/C34H68O2/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-33-36-34(35)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h3-33H2,1-2H3
1.5 InChkey
BILPUZXRUDPOOF-UHFFFAOYSA-N
1.6 Canonical Smiles
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
1.7 Isomers Smiles
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC
2. Properties
3.1 Melting point
38-40℃
3.1 Refractive index
INDEX OF REFRACTION: 1.478-1.482 @ 40 °C/D
3. Safety and Handling
4.1 Risk Statements
S24/25
4.1 Safety Statements
S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
1
4.1 RTECS
OE3201000
4. Computational chemical data
  • Molecular Weight:508.9g/mol
  • Molecular Formula:
  • Compound Is Canonicalized:True
  • XLogP3-AA:16.3
  • Exact Mass:508.52193141
  • Monoisotopic Mass:508.52193141
  • Complexity:406
  • Rotatable Bond Count:32
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:26.3
  • Heavy Atom Count:36
  • 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
5. Question & Answer
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