3-Pentenoic acid - CAS 5204-64-8

Catalog:	BB027692
Product Name:	3-Pentenoic acid
CAS:	5204-64-8
Synonyms:	4-Methyl-3-butenoic acid; Δ3-Pentenoic acid

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Computed Properties

Related CAS:	1617-32-9 (3E-isomer)
IUPAC Name:	pent-3-enoic acid
Molecular Weight:	100.12
Molecular Formula:	C5H8O2
Canonical SMILES:	O=C(O)CC=CC
InChI:	InChI=1S/C5H8O2/c1-2-3-4-5(6)7/h2-3H,4H2,1H3,(H,6,7)
InChI Key:	UIUWNILCHFBLEQ-UHFFFAOYSA-N
Boiling Point:	85-92°C at 10 Torr
Purity:	≥95%
Density:	1.008±0.06 g/cm3
Appearance:	Liquid
MDL:	MFCD00063291
LogP:	1.03720

Publication Number	Title	Priority Date
CN-113416093-A	Special-effect nano tile anti-slip protective agent and preparation method thereof	20210707
CN-113429934-A	Long-acting brightening anti-slip agent for floor and preparation method thereof	20210706
WO-2021202907-A2	Remdesivir and remdesivir analogs, solutions, and nanoparticle, liposomal, and microparticle compositions for treating viral infections	20200402
JP-2021127444-A	Light emitting particles, light emitting elements, lighting devices, color display devices and liquid crystal display elements	20200217
WO-2021132303-A1	Ink for hydrogel shaping, and hydrogel using same	20191224

PMID	Publication Date	Title	Journal
18047295	20071201	Kinetics of hypobromous acid-mediated oxidation of lipid components and antioxidants	Chemical research in toxicology
12703960	20030401	Hypochlorous acid-mediated oxidation of lipid components and antioxidants present in low-density lipoproteins: absolute rate constants, product analysis, and computational modeling	Chemical research in toxicology

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GHS Hazard Statement:	H290 (100%): May be corrosive to metals [Warning Corrosive to Metals]
Precautionary Statement:	P234, P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P390, P404, P405, and P501
Signal Word:	Danger

Complexity:	84.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	100.052429494
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	100.052429494
Rotatable Bond Count:	2
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.8