2-(Phenylmethyl)-1,3-dioxan-5-ol
Basic information
- CAS
4740-79-8- Standard SMILES
OC1COC(Cc2ccccc2)OC1- InChIKey
SCBQUBIXYNMXER-UHFFFAOYSA-N- Molecular formula
- C11H14O3
- Average molar mass
- 194.23 g/mol
- Monoisotopic mass
- 194.0942943
Overview
5-Hydroxy-2-benzyl-1,3-dioxane is a member of dioxanes.
Names & identifiers
- Preferred name
- 2-(Phenylmethyl)-1,3-dioxan-5-ol
- IUPAC
- 2-benzyl-1,3-dioxan-5-ol
- English name
- 2-benzyl-1,3-dioxan-5-ol
- Molecular formula
- C11H14O3
- Molecular weight
- 194.23
Names & synonyms
4740-79-82-(phenylmethyl)-1,3-dioxan-5-olRefChem:1976392-Benzyl-1,3-dioxan-5-ol5-Hydroxy-2-benzyl-1,3-dioxane1,3-Dioxan-5-ol, 2-(phenylmethyl)-SC0BU1F8LI1,3-hyacinth acetalUNII-SC0BU1F8LIm-Dioxan-5-ol, 2-benzyl-EINECS 225-249-4SCHEMBL1558896
Show more names
Fema no. 2877
DTXSID4063589SCHEMBL30754350SCHEMBL30754361CHEBI:173950SCBQUBIXYNMXER-UHFFFAOYSA-N2-benzyl-5-hydroxy-1,3-dioxane2-(Phenylmethyl)-1,3-dioxan-5-ol, 9CIDB-278947
Database identifiers
- CAS
4740-79-8- PubChem CID
- 78476
- DTXSID
DTXSID4063589- ChEBI
CHEBI:173950- UNII
- SC0BU1F8LI
- EC Number
- 225-249-4
- Nikkaji
- J262.423K
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 38.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- Boiling point
- 337.6 · 337.6±27.0 °C(Predicted)
- Density
- 1.185 · 1.185±0.06 g/cm3(Predicted)
- pka
- 13.68 · 13.68±0.40(Predicted)
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 1.1 · 1.10
- FDA UNII
- 0 BU1F8LI · SC0BU1F8LI
- EPA Substance Registry System
- 1 · 1,3-Dioxan-5-ol, 2-(phenylmethyl)- (4740-79-8)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory InformationChemical: 1,3-Dioxan-5-ol, 2-(phenylmethyl)-
Other Safety InformationIMAP assessments - 1,3-Dioxan-5-ol, 2-(phenylmethyl)-: Environment tier I assessment
Safety data
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
General Manufacturing Information1,3-Dioxan-5-ol, 2-(phenylmethyl)-: INACTIVE
Additional notes
DefinitionChEBI: 5-Hydroxy-2-benzyl-1,3-dioxane is a member of dioxanes.
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Compound notes
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