Ethyl (methylthio)acetate - CAS 4455-13-4

Catalog:	BB025643
Product Name:	Ethyl (methylthio)acetate
CAS:	4455-13-4
Synonyms:	ethyl 2-methylsulfanylacetate

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Computed Properties

IUPAC Name:	ethyl 2-methylsulfanylacetate
Description:	Ethyl (methylthio)acetate (CAS# 4455-13-4) is a reagent used in the synthesis of indolin-2-ones. It is also a food flavor for the food industry.
Molecular Weight:	134.20
Molecular Formula:	C5H10O2S
Canonical SMILES:	CCOC(=O)CSC
InChI:	InChI=1S/C5H10O2S/c1-3-7-5(6)4-8-2/h3-4H2,1-2H3
InChI Key:	MDIAKIHKBBNYHF-UHFFFAOYSA-N
Boiling Point:	70-72 °C (25 torr)
Purity:	98 %
Density:	1.043 g/cm³
Solubility:	very slightly
Appearance:	Colorless liquid
LogP:	0.91250

Publication Number	Title	Priority Date
JP-2021066951-A	Painted galvanized steel sheet	20191017
WO-2020252334-A1	Sake replicas produced from individual components	20190613
WO-2020228756-A1	Inhibitor containing bicyclic derivative, preparation method therefor and use thereof	20190514
CN-112368283-A	Bicyclic derivative-containing inhibitor, preparation method and application thereof	20190514
CN-109608380-B	Synthetic method of prohnac intermediate 7- (p-bromobenzoyl) indol-2-one	20181204

PMID	Publication Date	Title	Journal
21280634	20110223	Identification of new strawberry sulfur volatiles and changes during maturation	Journal of agricultural and food chemistry
20801232	20101221	Antimutagenic; differentiation-inducing; and antioxidative effects of fragrant ingredients in Katsura-uri (Japanese pickling melon; Cucumis melo var. conomon)	Mutation research
15237961	20040714	Investigation of volatiles in Charentais cantaloupe melons (Cucumis melo Var. cantalupensis). Characterization of aroma constituents in some cultivars	Journal of agricultural and food chemistry

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Related Functional Groups

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[927676-51-5]
2-(6-Bromo-3-indolyl)-2-oxoacetic Acid
[104496-91-5]
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[5000-66-8]
2-Bromo-2'-chloroacetophenone

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

Complexity:	72.8
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	134.04015073
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	134.04015073
Rotatable Bond Count:	4
Topological Polar Surface Area:	51.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2