4-Acetylbutyric acid - CAS 3128-06-1

Name: 4-Acetylbutyric acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	5-oxohexanoic acid
Description:	4-Acetylbutyric acid (CAS# 3128-06-1) is used in the synthesis of selective indomethacin analogues for AKR1C3 inhibition in the treatment of CAStrate-resistant prostate cancer. Also used to prepare PARP inhibitors for the treatment of cancer as well.
Molecular Weight:	130.14
Molecular Formula:	C6H10O3
Canonical SMILES:	CC(=O)CCCC(=O)O
InChI:	InChI=1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9)
InChI Key:	MGTZCLMLSSAXLD-UHFFFAOYSA-N
Boiling Point:	274-275 °C
Melting Point:	13-14 °C
Purity:	95 %
Density:	1.09 g/cm³
Appearance:	Colorless to dark yellow liquid
MDL:	MFCD00004412
LogP:	0.83030

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P264, P280, P302+P352, P305+P351+P338, P321, P332+P313, P337+P313, and P362
Signal Word:	Warning

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PMID	Publication Date	Title	Journal
22622388	20120801	Synthesis of peptidomimetics, δ- and ε-lactam tetrazoles	Molecular diversity
21120472	20110301	Purification, characterization, and cloning of a bifunctional molybdoenzyme with hydratase and alcohol dehydrogenase activity	Applied microbiology and biotechnology
17497914	20070607	Cooperative hydrogen bonds of macromolecules. 3. A model study of the proximity effect	The journal of physical chemistry. B
12632616	20030101	[Effect of teeth protector on dental injuries during general anesthesia]	Masui. The Japanese journal of anesthesiology
12661531	20030101	Alicycliphilus denitrificans gen. nov., sp. nov., a cyclohexanol-degrading, nitrate-reducing beta-proteobacterium	International journal of systematic and evolutionary microbiology

Complexity:	118
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	130.062994177
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	130.062994177
Rotatable Bond Count:	4
Topological Polar Surface Area:	54.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-0.3