Ethyl 4-Acetylbutyrate - CAS 13984-57-1

Catalog:	BB008987
Product Name:	Ethyl 4-Acetylbutyrate
CAS:	13984-57-1
Synonyms:	5-oxohexanoic acid ethyl ester; ethyl 5-oxohexanoate

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Computed Properties

IUPAC Name:	ethyl 5-oxohexanoate
Description:	Plasticizer.
Molecular Weight:	158.19
Molecular Formula:	C8H14O3
Canonical SMILES:	CCOC(=O)CCCC(=O)C
InChI:	InChI=1S/C8H14O3/c1-3-11-8(10)6-4-5-7(2)9/h3-6H2,1-2H3
InChI Key:	MGPSIDGTLFKDEY-UHFFFAOYSA-N
Boiling Point:	221-222 °C / 760 mmHg
Flash Point:	156.2 °F
Purity:	98 %
Density:	0.989 g/mL (25 °C)
Appearance:	Viscous liquid
MDL:	MFCD00009213
LogP:	1.30880
Refractive Index:	n20/D 1.427 (lit.)

Publication Number	Title	Priority Date
CN-112661639-A	Synthesis method of 4-acetylbutyrate compound	20201207
EP-3800213-A1	Blocked isocyanate polyurethane compositions using a new blocking agent, method of manufacture and uses thereof	20191001
WO-2021064056-A1	Blocked isocyanate polyurethane compositions using a new blocking agent, method of manufacture and uses thereof	20191001
WO-2021028928-A1	System and method for determining onset and disease progression	20190813
KR-102081774-B1	Sulfur-carbon composite and lithium-sulfur battery including the same	20190725

PMID	Publication Date	Title	Journal
18684335	20080807	Yeast cell factories for fine chemical and API production	Microbial cell factories

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GHS Hazard Statement:	H227 (100%): Combustible liquid [Warning Flammable liquids]
Precautionary Statement:	P210, P261, P264, P271, P280, P302+P352, 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:	140
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	158.094294304
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	158.094294304
Rotatable Bond Count:	6
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.4