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927-63-9 molecular structure
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(2E)-3-(dimethylamino)prop-2-enal

ChemBase ID: 70772
Molecular Formular: C5H9NO
Molecular Mass: 99.13106
Monoisotopic Mass: 99.06841391
SMILES and InChIs

SMILES:
C(=O)/C=C/N(C)C
Canonical SMILES:
O=C/C=C/N(C)C
InChI:
InChI=1S/C5H9NO/c1-6(2)4-3-5-7/h3-5H,1-2H3/b4-3+
InChIKey:
RRLMPLDPCKRASL-ONEGZZNKSA-N

Cite this record

CBID:70772 http://www.chembase.cn/molecule-70772.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(dimethylamino)prop-2-enal
3-(dimethylamino)prop-2-enal
IUPAC Traditional name
(2E)-3-(dimethylamino)prop-2-enal
3-(dimethylamino)prop-2-enal
Synonyms
3-Dimethylaminoacrylaldehyde
3-(Dimethylamino)-acrolein
(2E)-3-(dimethylamino)prop-2-enal
3-Dimethylaminoacrolein
3-二甲胺基丙烯醛
CAS Number
927-63-9
EC Number
213-157-7
MDL Number
MFCD00006999
Beilstein Number
969389
PubChem SID
24858458
24864301
162036482
PubChem CID
638320

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.037635773  LogD (pH = 7.4) -0.037634034 
Log P -0.03763401  Molar Refractivity 30.0705 cm3
Polarizability 10.906219 Å3 Polar Surface Area 20.31 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
270-273 °C(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.99 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.584 expand Show data source
n20/D 1.584(lit.) expand Show data source
Hydrophobicity(logP)
0.177 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3267 expand Show data source
MSDS Link
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
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3267 8/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥90% (GC) expand Show data source
90% expand Show data source
95% expand Show data source
95+% expand Show data source
Grade
technical expand Show data source
Linear Formula
(CH3)2NCH=CHCHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 305839 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 38985 external link
Other Notes
Reagent for vinylogous Vilsmeier formylation1,2

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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