Phenylpropargyl aldehyde diethyl acetal
Basic information
- CAS
6142-95-6- Standard SMILES
CCOC(C#Cc1ccccc1)OCC- InChIKey
DTEGZYXCDQFSBZ-UHFFFAOYSA-N- Molecular formula
- C13H16O2
- Average molar mass
- 204.26 g/mol
- Monoisotopic mass
- 204.11502975
Names & identifiers
- Preferred name
- Phenylpropargyl aldehyde diethyl acetal
- IUPAC
- 3,3-diethoxyprop-1-ynylbenzene
- English name
- Phenylpropiolaldehyde diethyl acetal
- Molecular formula
- C13H16O2
- Molecular weight
- 204.26
Names & synonyms
6142-95-6(3,3-diethoxyprop-1-yn-1-yl)benzenePHENYLPROPIOLALDEHYDE DIETHYL ACETALPhenylpropargyl aldehyde diethyl acetal3,3-diethoxyprop-1-ynylbenzene3-Phenylpropynal diethyl acetalDehydrocinnamaldehyde-diethylacetal(3,3-Diethoxy-1-propynyl)benzeneMFCD00009238Benzene, (3,3-diethoxy-1-propynyl)-Propiolaldehyde, phenyl-, diethyl acetalPropiolaldehyde, diethyl acetal
Show more names
1,1-diethoxy-3-phenyl-2-propyne1-Phenyl-3,3-diethoxy-1-propyne2-Methythio-2-Imidazoline Hydroiodide
DTXSID80210362NSC-66194(3,3-Diethoxy-1-propyn-1-yl)benzeneAS-764441-(3,3-DIETHOXY-1-PROPYNYL)BENZENE1,1-diethoxy-3-phenylprop-2-yne(3,3-diethoxyprEINECS 228-143-6
Database identifiers
- CAS
6142-95-6- PubChem CID
- 64818
- DTXSID
DTXSID80210362- UNII
- UXW9TA64Z8
- EC Number
- 228-143-6
- Nikkaji
- J101.629F
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 211
Physicochemical properties
- Boiling point
- 99 · 99-100 °C2 mm Hg(lit.)
- Density
- 0.991 g/mL · 0.991 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.517(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · Sealed in dry,2-8°C
- Appearance
- Colorless to light yellow Liquid
- BRN
- 2049715 · 2049715
- CAS DataBase Reference
- 6142 · 6142-95-6(CAS DataBase Reference)
- Safety Statements
- 24 · 24/25
- WGK Germany
- 3 · 3
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
- wgk
- 3
- safety_code
- 24/25
Chemistry & industry
Preparation methods
PreparationTo a flask equipped with a 12-in. Vigreux column and distillation head is added 74.0 gm (0.50 mole) of triethyl orthoformate, 51.0 gm (0.50 mole)of phenylacetylene, and 3.0 gm of zinc iodide* catalyst. The flask must first be heated to 135°C before ethanol starts to reflux. The ethanol distillate (26.4 gm) boiling at 65°-88°C is removed over a period of 1 hr while the temperature of the reaction mixture is raised to 200°-210°C. The reaction mixture is cooled and filtered, the precipitate washed with 5 ml of ether and the ether combined with the filtrate is distilled to afford 73-80 gm (72-78%), b.p. 99-100°C (2.0 mm Hg). The IR spectrum showed absorption at 4.5-μ (—C=C—) and 9.0-μ region ( - C — O ).
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