trans,trans-2,4-Hexadienal - CAS 142-83-6

Technical Data

IUPAC Name:	(2E,4E)-hexa-2,4-dienal
Description:	trans,trans-2,4-Hexadienal (CAS# 142-83-6) is a useful reagent for organic synthesis.
Molecular Weight:	96.13
Molecular Formula:	C6H8O
Canonical SMILES:	CC=CC=CC=O
InChI:	InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+
InChI Key:	BATOPAZDIZEVQF-MQQKCMAXSA-N
Boiling Point:	174.00 °C (EPI 4.0)
Flash Point:	68°C
Purity:	95.0 % (sum of isomers)
Density:	0.871 g/cm³
Solubility:	Insoluble in water; soluble in alcohol.
Appearance:	Yellow liquid
Storage:	Store tightly sealed under inert gas in a cool, well-ventilated area.
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00007004
LogP:	1.31760
Refractive Index:	1.538 : 1.545 at 20 deg C
Stability:	Stable. Combustible. Incompatible with strong reducing agents, strong bases, strong oxidizing agents.
Vapor Pressure:	4.81 [mmHg]

GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P270, P272, P280, P301+P312, P302+P352, P303+P361+P353, P312, P321, P322, P330, P332+P313, P333+P313, P361, P362, P363, P370+P378, P403+P235, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
26795242	20160401	SENS-IS, a 3D reconstituted epidermis based model for quantifying chemical sensitization potency: Reproducibility and predictivity results from an inter-laboratory study	Toxicology in vitro : an international journal published in association with BIBRA
25622337	20150501	Population-based in vitro hazard and concentration-response assessment of chemicals: the 1000 genomes high-throughput screening study	Environmental health perspectives
22906572	20130201	Chemicals inducing acute irritant contact dermatitis mobilize intracellular calcium in human keratinocytes	Toxicology in vitro : an international journal published in association with BIBRA
22416694	20111101	Change of volatile compounds in fresh fish meat during ice storage	Journal of food science
21786371	20110905	exo-Selective asymmetric Diels-Alder reaction of 2,4-dienals and nitroalkenes by trienamine catalysis	Angewandte Chemie (International ed. in English)

Complexity:	90.4
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	2
Exact Mass:	96.057514874
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	96.057514874
Rotatable Bond Count:	2
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2