CAS 544409-58-7 | 3-Hydroxy-3-methyl-2,4-nonanedione | CAS Number 544409-58-7

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544409-58-7 | 3-Hydroxy-3-methyl-2,4-nonanedione

CAS No: 544409-58-7 Catalog No: AG003ADZ MDL No:

Product Description

Catalog Number:

AG003ADZ

Chemical Name:

3-Hydroxy-3-methyl-2,4-nonanedione

CAS Number:

544409-58-7

Molecular Formula:

C10H18O3

Molecular Weight:

186.2481

IUPAC Name:

3-hydroxy-3-methylnonane-2,4-dione

InChI:

InChI=1S/C10H18O3/c1-4-5-6-7-9(12)10(3,13)8(2)11/h13H,4-7H2,1-3H3

InChI Key:

LWAGDIOTWITDPB-UHFFFAOYSA-N

SMILES:

CCCCCC(=O)C(C(=O)C)(O)C

FEMA Number:

4687

Properties

Complexity:

198

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

186.126g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

186.251g/mol

Monoisotopic Mass:

186.126g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

54.4A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.3

Literature

Title	Journal
New constituents related to 3-methyl-2,4-nonanedione identified in green tea.	Journal of agricultural and food chemistry 20061129
Aroma compounds formed from 3-methyl-2,4-nonanedione under photooxidative conditions.	Journal of agricultural and food chemistry 20030521