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juncusol structure
juncusol structure

juncusol

Iupac Name:5-ethenyl-1,6-dimethyl-9,10-dihydrophenanthrene-2,7-diol
CAS No.: 62023-90-9
Molecular Weight:266.34
Modify Date.: 2022-11-25 09:05
1. Names and Identifiers
1.1 Name
juncusol
1.2 Synonyms

1,6-Dimethyl-5-vinyl-9,10-dihydrophenanthrene-2,7-diol 2,7-Dihydroxy-1,6-dimethyl-5-vinyl-9,10-dihydrophenanthrene 2,7-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1,6-dimethyl- 5-Ethenyl-9,10-dihydro-1,6-dimethyl-2,7-phenanthrenediol NSC 220968

1.3 CAS No.
62023-90-9
1.4 CID
72740
1.5 Molecular Formula
C18H18O2 (isomer)
1.6 Inchi
InChI=1S/C18H18O2/c1-4-13-10(2)17(20)9-12-5-6-14-11(3)16(19)8-7-15(14)18(12)13/h4,7-9,19-20H,1,5-6H2,2-3H3
1.7 InChkey
XNVMKPYDOHZJLR-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=C(C=CC2=C1CCC3=CC(=C(C(=C32)C=C)C)O)O
1.9 Isomers Smiles
CC1=C(C=CC2=C1CCC3=CC(=C(C(=C32)C=C)C)O)O
2. Properties
2.1 Density
1.202
2.1 Boiling point
503.8°C at 760 mmHg
2.1 Refractive index
1.67
2.1 Flash Point
242.3°C
2.1 Precise Quality
266.13100
2.1 PSA
40.46000
2.1 logP
4.12320
2.1 Solubility
Insuluble (2.9E-3 g/L) (25 oC),
2.2 Color/Form
Powder
2.3 pKa
10.06±0.20(Predicted)
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

4. Other Information
4.0 Mesh Entry Terms
juncunol
5. Computational chemical data
  • Molecular Weight: 266.34g/mol
  • Molecular Formula: C18H18O2
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.6
  • Exact Mass: 266.130679813
  • Monoisotopic Mass: 266.130679813
  • Complexity: 366
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 40.5
  • Heavy Atom Count: 20
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceB4MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBQAAAGgAACAAADASAmAAyBoAAAgCAAiBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAeAwPAO4AADAAAYAADAAAYAADAAAAAAAAAAAA==
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