1-Acetoxy-1,3-butadiene - CAS 1515-76-0

Name: 1-Acetoxy-1,3-butadiene
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB010683
Product Name:	1-Acetoxy-1,3-butadiene
CAS:	1515-76-0
Synonyms:	[(1E)-buta-1,3-dienyl] acetate

Technical Data

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Computed Properties

IUPAC Name:	[(1E)-buta-1,3-dienyl] acetate
Description:	1-Acetoxy-1,3-butadiene (CAS# 1515-76-0) is useful in the synthesis of analogs of rhein as inhibitors of Scavenger receptor A (SRA) for cancer immunotherapy.
Molecular Weight:	112.13
Molecular Formula:	C6H8O2
Canonical SMILES:	CC(=O)OC=CC=C
InChI:	InChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3/b5-4+
InChI Key:	NMQQBXHZBNUXGJ-SNAWJCMRSA-N
Boiling Point:	141 °C at 760 mmHg
Purity:	≥ 90 %
Density:	0.96 g/mL at 20 °C (lit.)
Appearance:	Clear colorless to slightly yellow viscous liquid
MDL:	MFCD00008714
LogP:	1.24920

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[89908-23-6]C23H22N2O5
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[1427004-19-0]C34H39N3O10
DBCO-PEG4-NHS ester
[1383427-98-2]C7H13ClN2O2
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[956439-56-8]C6H5N3O6
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid

GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P312, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
WO-2021195626-A1	The use of molecularly imprinted polymers for the rapid detection of emerging viral outbreaks	20200327
WO-2021015005-A1	Wavelength conversion film, wavelength conversion film forming composition, and cluster-containing quantum dot production method	20190719
WO-2021007141-A1	Process for the synthesis of non-racemic cyclohexenes	20190709
WO-2020186077-A1	Molecularly imprinted polymers for extraction of cannabinoids and uses thereof	20190312
US-10385010-B1	Expedient synthesis of oseltamivir and related compounds via direct olefin diazidation-diamidation reaction	20180328

PMID	Publication Date	Title	Journal
15340200	20040901	Synthesis and Diels-Alder reactivity of ortho-carbazolequinones	Chemical & pharmaceutical bulletin
12644992	20030301	Reactions of gaseous acylium ions with 1,3-dienes: further evidence for polar [4 + 2+] Diels-Alder cycloaddition	Journal of mass spectrometry : JMS
12929436	20030121	Gas phase chemistry of the 2-tert-butyl-3-phenylphosphirenylium cation: novel onium ions by nucleophilic attack at phosphorus and de novo P-spiro bicyclic phosphonium ions via [4 + 2+] cycloaddition with dienes	Organic & biomolecular chemistry

Complexity:	114
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	1
Exact Mass:	112.052429494
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	112.052429494
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2