Basic information
- CAS
3054-95-3- Standard SMILES
C=CC(OCC)OCC- InChIKey
MCIPQLOKVXSHTD-UHFFFAOYSA-N- Molecular formula
- C7H14O2
- Average molar mass
- 130.18 g/mol
- Monoisotopic mass
- 130.09937969
Overview
3,3-diethoxypropene appears as a colorless liquid with an agreeable odor. Very volatile. Less dense than water. Vapors heavier than air. Used as a solvent and to make cosmetics.
Names & identifiers
- Preferred name
- 3,3-Diethoxy-1-propene
- IUPAC
- 3,3-diethoxyprop-1-ene
- English name
- Acrolein diethyl acetal
- Molecular formula
- C7H14O2
- Molecular weight
- 130.18
Names & synonyms
Acrolein diethyl acetal3054-95-3Acrolein diethylacetalAcrolein acetal3,3-Diethoxy-1-propene1,1-Diethoxy-2-propeneAcrolein, diethyl acetal3,3-DiethoxypropenePropenal diethyl acetalAcrylaldehyde diethyl acetalAcrolein, diethylacetalDTXSID0020024
Show more names
3,3-DIETHOXYPROP-1-ENE1-Propene, 3,3-diethoxy-3 3-DIETHOXYPROPENEAVAC-013ein DiethyLACROLEIN DEAAvacopan Impurity 6ACROLEINDITHYLACETAL
NSC-60135DTXCID002433XN703369PROPENE, 3,3-DIETHOXY-diethoxypropeneAcrylylaldehyde diethyl acetalRefChem:109416221-276-0
Database identifiers
- CAS
3054-95-3- PubChem CID
- 62477
- DTXSID
DTXSID0020024- ChEMBL
CHEMBL3182978- UNII
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 18.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 65.3
Experimental & physicochemical properties
Chemical Classes
Other Classes -> Acetals
Flammable agents - 3rd degree
SpringerMaterials PropertiesOptical coefficient
Physical Description
3,3-diethoxypropene appears as a colorless liquid with an agreeable odor. Very volatile. Less dense than water. Vapors heavier than air. Used as a solvent and to make cosmetics.
Colorless liquid with a pleasant odor; [CAMEO]
Physicochemical properties
- Melting point
- 120 · 120-124 °C
- Boiling point
- 125 °C · 125 °C (lit.)
- Density
- 0.854 g/mL · 0.854 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.398(lit.)
- Flash point
- 40 °F · 40 °F
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Soluble), Ethyl Acetate (Slightly)
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P351+P338, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 188 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
1-Propene, 3,3-diethoxy-: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
DOT LabelFlammable Liquid
Fire Hazards
Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
· Inhalation or contact with material may irritate or burn skin and eyes.
Hazards SummaryMay form unstable peroxides on exposure to air; [CAMEO] A strong eye irritant; [Alfa Aesar MSDS]
DOT ID and Guide2374 127
Reactive GroupEthers
Reactivity AlertsHighly Flammable
Chemistry & industry
Uses & manufacturing
UsesUsed as a solvent and to make cosmetics; [CAMEO]
Applications
Description3,3-Diethoxypropene is a colorless flammableliquid; Molecular weight=130.21; Boiling point=123.5℃;Flash point=4.4℃. Hazard Identification (based on HMISRating System scale: 0-4): Health 1, Flammability 3,Reactivity 1. Water solubility=not determined.
UsesAcrolein diethyl acetal is a reagent used for the synthesis of a variety of compounds, including cinnamaldehydes.
UsesAcrolein diethyl acetal is widely used to carry out chemoselective Heck arylation to synthesize either 3-arylpropanoate esters or cinnamaldehyde derivatives.It can also be used as one of the precursors to synthesize natural products like ()-(Z)-Deoxypukalide, ()-Laulimalide, botryodiplodin, neolaulimalide and isolaulimalide.
General DescriptionA colorless liquid with an agreeable odor. Very volatile. Flash point 70°F. Less dense than water. Vapors heavier than air. Used as a solvent and to make cosmetics.
Upstream & downstream products
Downstream products
Related reactions
49 records
Compound notes
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