CAS 815-57-6 | 3-Methyl-2,4-pentanedione, mixture of tautomers, 95% | CAS Number 815-57-6

200,000+ products from a single source!

sales@angenechem.com

Product Categories

Home > Other Building Blocks > 815-57-6

815-57-6 | 3-Methyl-2,4-pentanedione, mixture of tautomers, 95%

CAS No: 815-57-6 Catalog No: AG003JP1 MDL No:MFCD00008762

Product Description

Catalog Number:

AG003JP1

Chemical Name:

3-Methyl-2,4-pentanedione, mixture of tautomers, 95%

CAS Number:

815-57-6

Molecular Formula:

C6H10O2

Molecular Weight:

114.1424

MDL Number:

MFCD00008762

IUPAC Name:

3-methylpentane-2,4-dione

InChI:

InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3

InChI Key:

GSOHKPVFCOWKPU-UHFFFAOYSA-N

SMILES:

CC(C(=O)C)C(=O)C

EC Number:

212-420-3

NSC Number:

15756

Properties

Complexity:

102

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

114.068g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

114.144g/mol

Monoisotopic Mass:

114.068g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

34.1A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.4

Literature

Title	Journal
Identifying chelators for metalloprotein inhibitors using a fragment-based approach.	Journal of medicinal chemistry 20110127
Poly[bis-(μ(3)-acetato-κO,O':O:O')bis-(μ(2)-acetato-κO,O':O)(μ(2)-2,5-dimethyl-benzene-1,4-diol-κO:O')dilead(II)].	Acta crystallographica. Section E, Structure reports online 20081001
Reactivity of niobium(v) and tantalum(v) halides with carbonyl compounds: synthesis of simple coordination adducts, C-H bond activation, C=O protonation, and halide transfer.	Dalton transactions (Cambridge, England : 2003) 20071010
Diketone radical cations: ketonic and enolic forms as revealed by matrix EPR studies and DFT calculations.	The journal of physical chemistry. A 20070503