3-Dimethylaminoacrolein - CAS 927-63-9

Catalog:	BB040608
Product Name:	3-Dimethylaminoacrolein
CAS:	927-63-9
Synonyms:	(E)-3-(dimethylamino)prop-2-enal

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Computed Properties

IUPAC Name:	(E)-3-(dimethylamino)prop-2-enal
Description:	3-Dimethylaminoacrolein (CAS# 927-63-9) is used in the syntheses of benzochlorins, benzoisobacteriochlorins, and benzobacteriochlorins. It is also used to prepare styryl-substituted Z/E-chlorin derivatives with chlorophyll-a skeleton.
Molecular Weight:	99.13
Molecular Formula:	C5H9NO
Canonical SMILES:	CN(C)C=CC=O
InChI:	InChI=1S/C5H9NO/c1-6(2)4-3-5-7/h3-5H,1-2H3/b4-3+
InChI Key:	RRLMPLDPCKRASL-ONEGZZNKSA-N
Boiling Point:	270-273 ℃
Purity:	95 %
Density:	0.99 g/cm³
Appearance:	Yellow to brown liquid
Storage:	2-8 ℃
MDL:	MFCD00006999
LogP:	0.26060

Publication Number	Title	Priority Date
CN-113292474-A	Fluorescent probe for simultaneously detecting mitochondrial membrane potential and quality through flow cytometer and synthetic method thereof	20210525
CN-112023717-A	Modified polyolefin hollow fiber membrane and preparation method and application thereof	20200817
CN-111944105-A	Quantum dot fluorescent microsphere and preparation method thereof	20200807
CN-111944190-A	Quantum dot fluorescent coding microsphere and preparation method thereof	20200807
WO-2021020362-A1	Heterocyclic compound	20190729

PMID	Publication Date	Title	Journal
19800286	20091201	The conformational analysis of push-pull enaminoketones using Fourier transform IR and NMR spectroscopy, and quantum chemical calculations: II. Beta-dimethylaminoacrolein	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy

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GHS Hazard Statement:	H314 (97.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	76.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	99.068413911
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	99.068413911
Rotatable Bond Count:	2
Topological Polar Surface Area:	20.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.1