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Substance Name: Betulin
RN: 473-98-3
UNII: 6W70HN7X7O
InChIKey: FVWJYYTZTCVBKE-ROUWMTJPSA-N

Note

  • Isolated from various white birch bark (BETULA).

Molecular Formula

  • C30-H50-O2

Molecular Weight

  • 442.723
 
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Names and Synonyms

Name of Substance

  • Betulin

Synonyms

  • AI3-62999
  • Betulin
  • Betuline
  • Betulinol
  • Betulol
  • EINECS 207-475-5
  • Lup-20(30)-ene-3beta,28-diol
  • NSC 4644
  • Trochol
  • UNII-6W70HN7X7O

Systematic Names

  • Lup-20(29)-ene-3,28-diol, (3beta)-
  • Lup-20(29)-ene-3beta,28-diol

Registry Numbers

CAS Registry Number

  • 473-98-3

FDA UNII

  • 6W70HN7X7O

System Generated Number

  • 0000473983

Structure Descriptors

InChI

InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1

InChIKey

FVWJYYTZTCVBKE-ROUWMTJPSA-N

Smiles

CC(=C)[C@@H]1CC[C@]2(CO)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]12

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 250 deg C   EXP
log P (octanol-water) 8.180 (none)   EST
Atmospheric OH Rate Constant 9.51E-11 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.