trans-2-Pentenal - CAS 1576-87-0

Catalog:	BB011344
Product Name:	trans-2-Pentenal
CAS:	1576-87-0
Synonyms:	(E)-pent-2-enal

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Computed Properties

IUPAC Name:	(E)-pent-2-enal
Description:	trans-2-Pentenal (CAS# 1576-87-0) is a flavor volatile found in tomato, virgin olive oil and sardine.
Molecular Weight:	84.12
Molecular Formula:	C5H8O
Canonical SMILES:	CCC=CC=O
InChI:	InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+
InChI Key:	DTCCTIQRPGSLPT-ONEGZZNKSA-N
Boiling Point:	115-125 °C
Purity:	95 %
Density:	0.86 g/cm³
Solubility:	Insoluble in water; soluble in PG, in most fixed oils
Appearance:	Clear colorless to yellow liquid
Storage:	0-6 °C
MDL:	MFCD00009615
LogP:	1.15150

Publication Number	Title	Priority Date
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-2021200936-A1	Semiconductor treatment liquid and method for manufacturing same	20200402
WO-2021194244-A1	Novel method for preparing inotodiol	20200326
WO-2021183896-A1	Methods of modulating gastrointestinal microbial metabolic pathways and metabolites	20200313

PMID	Publication Date	Title	Journal
22590987	20120601	Volatile generation in bell peppers during frozen storage and thawing using selected ion flow tube mass spectrometry (SIFT-MS)	Journal of food science
21995489	20111110	Kinetics studies of the gas-phase reactions of NO3 radicals with series of 1-alkenes, dienes, cycloalkenes, alkenols, and alkenals	The journal of physical chemistry. A
21928831	20111026	Amino acid catalysis of 2-alkylfuran formation from lipid oxidation-derived α,β-unsaturated aldehydes	Journal of agricultural and food chemistry
21604791	20110617	A reactive conjugated allene involved in the biosynthesis of volatile oxylipins in the moss Dicranum scoparium	Organic letters
21169366	20110304	NADPH-dependent reductases involved in the detoxification of reactive carbonyls in plants	The Journal of biological chemistry

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GHS Hazard Statement:	H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P270, P272, P273, P280, P301+P312, P302+P352, P303+P361+P353, P305+P351+P338, P312, P321, P322, P330, P333+P313, P337+P313, P361, P363, P370+P378, P391, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	55
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	84.057514874
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	84.057514874
Rotatable Bond Count:	2
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1