6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran
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Basic information
- CAS
71822-00-9- Standard SMILES
CC(O)c1ccc2c(c1)C=CC(C)(C)O2- InChIKey
ICIIMFRGWJJFIH-UHFFFAOYSA-N- Molecular formula
- C13H16O2
- Average molar mass
- 204.26 g/mol
- Monoisotopic mass
- 204.11502975
Overview
6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran is a 1-benzopyran.
Names & identifiers
- Preferred name
- 6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran
- IUPAC
- 1-(2,2-dimethylchromen-6-yl)ethanol
- English name
- 1-(2,2-dimethylchromen-6-yl)ethanol
- Molecular formula
- C13H16O2
- Molecular weight
- 204.26494
Names & synonyms
Demethoxyencecalinol71822-00-91-(2,2-dimethylchromen-6-yl)ethanol6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran1-(2,2-dimethyl-2H-chromen-6-yl)ethan-1-ol2H-1-Benzopyran-6-methanol, alpha,2,2-trimethyl-starbld0039235orb1681048CHEMBL1824096DTXSID60992518CHEBI:180839ICIIMFRGWJJFIH-UHFFFAOYSA-N
Show more names
6-(1-Hydroxyethyl)-2,2-dimethylchromene2H-1-Benzopyran-6-methanol, α,2,2-trimethyl-
WCA82200MFCD28336194TN5686AKOS0407628476-(1'-Hydroxyethyl)-2,2-dimethylchromeneCS-10573836-(1'-hydroxylethyl)-2,2-dimethyl chromene|_,2,2-Trimethyl-2H-1-benzopyran-6-methanol
Database identifiers
- CAS
71822-00-9- PubChem CID
- 156221
- DTXSID
DTXSID60992518- ChEMBL
CHEMBL1824096- ChEBI
CHEBI:180839- Nikkaji
- J1.765.107B
Properties
Computed structural propertiesFilling in
- XLogP
- 2.8
- Topological polar surface area
- 29.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 257
Physicochemical properties
- Boiling point
- 322.9 · 322.9±42.0 °C(Predicted)
- Density
- 1.074 · 1.074±0.06 g/cm3(Predicted)
- pka
- 14.44 · 14.44±0.20(Predicted)
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
UsesDemethoxyencecalinol is a Phenols product that can be isolated from the herbs of Eupatorium adenophora[1].
Additional notes
DefinitionChEBI: 6-(1-Hydroxyethyl)-2,2-dimethyl-2H-1-benzopyran is a 1-benzopyran.
Related reactions
0 records
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Compound notes
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