Basic information
- CAS
5420-98-4- Standard SMILES
CC1CCOC(C=Cc2ccccc2)O1- InChIKey
LSEPTNAIKXLPFK-UHFFFAOYSA-N- Molecular formula
- C13H16O2
- Average molar mass
- 204.26 g/mol
- Monoisotopic mass
- 204.11502975
Names & identifiers
- Preferred name
- 4-Methyl-2-(2-phenylvinyl)-1,3-dioxane
- IUPAC
- 4-methyl-2-(2-phenylethenyl)-1,3-dioxane
- English name
- 1,3-Dioxane, 4-methyl-2-(2-phenylethenyl)-
- Molecular formula
- C13H16O2
- Molecular weight
- 204.26
Names & synonyms
4-methyl-2-(2-phenylvinyl)-1,3-dioxaneorb1986806LSEPTNAIKXLPFK-UHFFFAOYSA-N4-Methyl-2-(2-phenylethen-1-yl)-1,3-dioxane4-Methyl-2-(2-phenylethenyl)1,3-dioxane1,3-Dioxane, 4-methyl-2-(2-phenylethenyl)-
Database identifiers
- CAS
5420-98-4- PubChem CID
- 95394
- DTXSID
DTXSID40883490
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 207
Physicochemical properties
- Boiling point
- 297.6 · 297.6±25.0 °C(Predicted)
- Density
- 1.094 · 1.094±0.06 g/cm3(Predicted)
- Odor
- 10 % · at 10.00 % in propylene glycol. sweet spice candy cinnamon red hots warm
- Odor Type
- spicy
- LogP
- 2.599 · 2.599 (est)
- EPA Substance Registry System
- 1 · 1,3-Dioxane, 4-methyl-2-(2-phenylethenyl)- (5420-98-4)
- 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.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Suppliers2 total
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…