2,3-Propanediol, 1-(3,4-dimethoxyphenyl)-
Basic information
- CAS
26509-45-5- Standard SMILES
COc1ccc(CC(O)CO)cc1OC- InChIKey
NZKYZDCTLPYISK-UHFFFAOYSA-N- Molecular formula
- C11H16O4
- Average molar mass
- 212.24 g/mol
- Monoisotopic mass
- 212.10485899
Names & identifiers
- Preferred name
- 2,3-Propanediol, 1-(3,4-dimethoxyphenyl)-
- IUPAC
- 3-(3,4-dimethoxyphenyl)propane-1,2-diol
- English name
- Methyleugenolglycol
- Molecular formula
- C11H16O4
- Molecular weight
- 212.24
Names & synonyms
26509-45-52,3-Propanediol, 1-(3,4-dimethoxyphenyl)-RefChem:1059518METHYLEUGENOLGLYCOL3-(3,4-dimethoxyphenyl)propane-1,2-diol3-(3,4-dimethoxyphenyl)-1,2-propanediolCHEMBL3769013-(3,4-dimethoxyphenyl)-propane-1,2-diol3-(3,4-Dimethoxyphenyl)-1,2-propanediol; 3-(3,4-Dimethoxyphenyl)propane-1,2-diolOprea1_146476orb1682105SCHEMBL9561046
Show more names
1-(3,4-DIMETHOXYPHENYL)-2,3-PROPANEDIOL1,2-Propanediol, 3-(3,4-dimethoxyphenyl)-3-(34-Dimethoxyphenyl)propane-12-diol/Methyleugenolglycol
DTXSID70949371NZKYZDCTLPYISK-UHFFFAOYSA-NHY-N3263BDBM50370887TN4558AKOS025288302FS-8757DA-60184
Database identifiers
- CAS
26509-45-5- PubChem CID
- 117804
- DTXSID
DTXSID70949371- ChEMBL
CHEMBL376901- Nikkaji
- J50.803I
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 174
Physicochemical properties
- Melting point
- 67.5 · 67.5-69℃
- Boiling point
- 272.08 °C · 272.08°C (rough estimate)
- Density
- 1.0204 · 1.0204 (rough estimate)
- refractive index
- 1.4389 · 1.4389 (estimate)
- pka
- 14.05 · 14.05±0.20(Predicted)
Chemistry & industry
Applications
UsesMethyleugenolglycol (Compound XIV) is a metabolism of alkenebenzene derivative[1].
Related reactions
1 records
Compound notes
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