Benzene, 1-(1,1-dimethylethyl)-3-(2-propyn-1-yloxy)-
Basic information
- CAS
918827-99-3- Standard SMILES
C#CCOc1cccc(C(C)(C)C)c1- InChIKey
BJLIKSNNTYQHAS-UHFFFAOYSA-N- Molecular formula
- C13H16O
- Average molar mass
- 188.26 g/mol
- Monoisotopic mass
- 188.12011513
Names & identifiers
- Preferred name
- Benzene, 1-(1,1-dimethylethyl)-3-(2-propyn-1-yloxy)-
- IUPAC
- 1-tert-butyl-3-prop-2-ynoxybenzene
- English name
- Benzene, 1-(1,1-dimethylethyl)-3-(2-propyn-1-yloxy)-
- Molecular formula
- C13H16O
- Molecular weight
- 188.27
Names & synonyms
918827-99-3Benzene, 1-(1,1-dimethylethyl)-3-(2-propyn-1-yloxy)-1-(tert-Butyl)-3-(prop-2-yn-1-yloxy)benzeneSCHEMBL13165218DTXSID00469799AKOS008950921DS-0220101-tert-Butyl-3-[(prop-2-yn-1-yl)oxy]benzeneA1-714191-(1,1-Dimethylethyl)-3-(2-propyn-1-yloxy)benzene
Database identifiers
- CAS
918827-99-3- PubChem CID
- 11636959
- DTXSID
DTXSID00469799- Nikkaji
- J2.339.356E
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 215
Physicochemical properties
- Boiling point
- 265.9 · 265.9±33.0 °C(Predicted)
- Density
- 0.956 · 0.956±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…