3D Mol Similar

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

Request For Quotation

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

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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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