Junipediol A
- Iupac Name：2-(4-hydroxy-3-methoxyphenyl)propane-1,3-diol
- CAS No.: 86548-91-6
- Molecular Weight：198.21576
- Modify Date.: 2022-11-22 20:58
1. Names and Identifiers
- 1.1 Name
- Junipediol A
- 1.2 Synonyms
1,3-Propanediol, 2-(4-hydroxy-3-methoxyphenyl)- 2-(4-Hydroxy-3-methoxyphenyl)-1,3-propanediol 2-Guaiacyl-1,3-propanediol Junipediol A
- 1.3 CAS No.
- 86548-91-6
- 1.4 CID
- 86072622
- 1.5 Molecular Formula
- C10H14O4 (isomer)
- 1.6 Inchi
- InChI=1S/C10H14O4/c1-14-10-4-7(2-3-9(10)13)8(5-11)6-12/h2-4,8,11-13H,5-6H2,1H3
- 1.7 InChkey
- UIDMTMWJXFPCFC-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- COC1=C(C=CC(=C1)C(CO)CO)O
- 1.9 Isomers Smiles
- COC1=C(C=CC(=C1)C(CO)CO)O
2. Properties
- 2.1 Density
- 1.262±0.06 g/cm3(Predicted)
- 2.1 Boiling point
- 406.7±45.0 °C(Predicted)
- 2.1 Refractive index
- 1.578
- 2.1 Flash Point
- 199.8±28.7 °C
- 2.1 PSA
- 69.92000
- 2.1 logP
- -0.55
- 2.1 Solubility
- 溶解 (42 g/L) (25 oC),
- 2.2 Color/Form
- Cryst.
- 2.3 pKa
- 9.91±0.31(Predicted)
3. Computational chemical data
- Molecular Weight: 198.21576g/mol
- Molecular Formula: C10H14O4
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 198.08920892
- Monoisotopic Mass: 198.08920892
- Complexity: 158
- Rotatable Bond Count: 4
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 69.9
- Heavy Atom Count: 14
- 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: AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSgmAIyBoAABgCAAiBCAAACCAAgIAAIiAAGiIgNNiKGMRqAcCMlwBELuAeA4PwOoAABAAAAQABAAAIAAACAAAAAAAAAAA==
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