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107-02-8 molecular structure
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prop-2-enal

ChemBase ID: 125619
Molecular Formular: C3H4O
Molecular Mass: 56.06326
Monoisotopic Mass: 56.02621475
SMILES and InChIs

SMILES:
O=CC=C
Canonical SMILES:
C=CC=O
InChI:
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2
InChIKey:
HGINCPLSRVDWNT-UHFFFAOYSA-N

Cite this record

CBID:125619 http://www.chembase.cn/molecule-125619.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
prop-2-enal
IUPAC Traditional name
acrolein
Synonyms
Acraldehyde
Acrylic Aldehyde
Allyl Aldehyde
Ethylene Aldehyde
Acrolein
2-Propen-1-one
Acrylaldehyde
Aqualin
Magnacide B
Magnacide H
NSC 8819
Prop-2-en-1-al
Propenal
Acrolein (stabilized with hydroquinone)
2-Propenal
Acrolein
2-丙烯醛
丙烯醛
CAS Number
107-02-8
EC Number
203-453-4
MDL Number
MFCD00006998
Beilstein Number
741856
Merck Index
14128
PubChem SID
162219969
24845183
24881771
24846970
PubChem CID
7847
CHEBI ID
15368
CHEMBL
721
Chemspider ID
7559
IUPHAR ligand ID
2418
KEGG ID
C01471
Unique Ingredient Identifier
7864XYD3JJ
Wikipedia Title
Acrolein

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.37433103  LogD (pH = 7.4) 0.37433103 
Log P 0.37433103  Molar Refractivity 16.366 cm3
Polarizability 6.085805 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Appreciable (> 10%) in water expand Show data source
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Clear Colourless Liquid expand Show data source
Colorless to yellow liquid.
Irritating odor.
expand Show data source
Liquid expand Show data source
Melting Point
-87 °C(lit.) expand Show data source
-87°C expand Show data source
-88 °C (-126 °F) expand Show data source
Boiling Point
51-53°C expand Show data source
53 °C(lit.) expand Show data source
53 °C (127 °F) expand Show data source
Flash Point
-20.2 °F expand Show data source
-26 °C expand Show data source
-29 °C expand Show data source
Auto Ignition Point
428 °F expand Show data source
Density
0.839 g / mL expand Show data source
0.839 g/mL at 25 °C(lit.) expand Show data source
0.84 expand Show data source
Refractive Index
n20/D 1.403 expand Show data source
n20/D 1.403(lit.) expand Show data source
Vapor Pressure
4.05 psi ( 20 °C) expand Show data source
Vapor Density
1.94 (vs air) expand Show data source
Storage Condition
-20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Air & Light Sensitive expand Show data source
RTECS
AS1050000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
UN Number
1092 expand Show data source
UN1092 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
1 expand Show data source
I expand Show data source
Risk Statements
11-24/25-26-34-50 expand Show data source
Safety Statements
16-26-28-36/37/39-45-61 expand Show data source
23-26-28-36/37/39-45-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS06 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
Main Hazard
Highly poisonous. Causes severe irritation to exposed membranes. Extremely flammable liquid and vapor. expand Show data source
NFPA704
NFPA 704 diagram
3
4
3
expand Show data source
Explode Limits
31 % expand Show data source
GHS Hazard statements
H225-H301-H311-H314-H330-H400 expand Show data source
H225-H301-H311-H330-H314-H400 expand Show data source
GHS Precautionary statements
P210-P260-P273-P280-P284-P301 + P310 expand Show data source
P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 1092 6.1/PG 1 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95.0% (as anhydrous, GC) expand Show data source
90% expand Show data source
96%, stab. with hydroquinone expand Show data source
Grade
analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
pkg of 1000 mg expand Show data source
Impurities
<10% water and cyclic dimer expand Show data source
Contains
~0.2% hydroquinone as stabilizer expand Show data source
~3% water as stabilizer expand Show data source
0.1-0.2 wt. % hydroquinone as stabilizer expand Show data source
Linear Formula
CH2=CHCHO expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 110221 external link
Packaging
25, 500 mL in Sure/Seal™
Toronto Research Chemicals - A191200 external link
Acrolein is used in the synthesis of acrylic acid.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Cant, N.W. et al.: J. Physical Chem., 75, 2914 (1971)
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PATENTS

PATENTS

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INTERNET

INTERNET

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