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[(2S)-3-propyl-2-oxiranyl]methanol structure
[(2S)-3-propyl-2-oxiranyl]methanol structure

[(2S)-3-propyl-2-oxiranyl]methanol

Iupac Name:[(2S)-3-propyloxiran-2-yl]methanol
CAS No.: 89395-00-6
Molecular Weight:116.16
Modify Date.: 2022-07-23 10:57
1. Names and Identifiers
1.1 Name
[(2S)-3-propyl-2-oxiranyl]methanol
1.2 CAS No.
89395-00-6
1.3 CID
87856944
1.4 Molecular Formula
C6H12O2 (isomer)
1.5 Inchi
InChI=1S/C6H12O2/c1-2-3-5-6(4-7)8-5/h5-7H,2-4H2,1H3/t5?,6-/m0/s1
1.6 InChIkey
IGRZECZSICIWJA-GDVGLLTNSA-N
1.7 Canonical Smiles
CCCC1C(O1)CO
1.8 Isomers Smiles
CCCC1[C@@H](O1)CO
2. Synthesis Route
3. Computational chemical data
  • Molecular Weight: 116.16g/mol
  • Molecular Formula: C6H12O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 0.6
  • Exact Mass: 116.083729621
  • Monoisotopic Mass: 116.083729621
  • Complexity: 72.9
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 32.8
  • Heavy Atom Count: 8
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 1
  • CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAEgAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICAAAABgAAAAAAAAAAAAAAAAAAAAAAAAABEAIAAAACQAAFAAADAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
5. Realated Product Infomation