Calcium 4-Methyl-2-Oxovalerate

CAT: 1596-AR-V01050-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-V01050-01Size:10 Units

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CAS Number

352538-33-1

Synonyms

Monocalcium mono (4-methyl-2-oxopentanoate)

Molecular Formula

2 C6H9O3. Ca

Molecular Weight

2 129.14 40.08

API Name

Valeric Acid

Chemical Information

Ketoisocaproic acid calcium dihydrate

CAS Number	352538-33-1
PubChem CID	17749224
IUPAC Name	calcium;bis(4-methyl-2-oxopentanoate);dihydrate
Molecular Formula	C12H22CaO8
Molecular Weight	334.38
Topological Polar Surface Area	116
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Heavy Atom Count	21
Formal Charge	0
Complexity	121

SMILES

CC(C)CC(=O)C(=O)[O-].CC(C)CC(=O)C(=O)[O-].O.O.[Ca+2]

InChI

InChI=1S/2C6H10O3.Ca.2H2O/c2*1-4(2)3-5(7)6(8)9;;;/h2*4H,3H2,1-2H3,(H,8,9);;2*1H2/q;;+2;;/p-2

InChIKey

ZDWTWIPSCCEWEZ-UHFFFAOYSA-L

Chemical Structure

2D Structure

CAS: 352538-33-1

CID: 17749224

Formula: C12H22CaO8

MW: 334.38

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	334.38
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	4
Exact Mass	334.0940585
Monoisotopic Mass	334.0940585
Topological Polar Surface Area	116 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	121
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	5
Compound Is Canonicalized	Yes

Catalog	Name
AR-V01051-01	Calcium 3-Methyl-2-Oxovalerate
AR-P30719-01	Calcium (S) -3-Methyl-2-Oxovalerate
AR-V01054-01	Methyl 3-Oxovalerate
AR-B06363-01	Methyl 5- (4-Fluorophenyl) -5-Oxovalerate
AR-L05996-01	Methyl ?-methyl-4-[ (2-oxocyclopentyl) methyl]benzeneacetate
AR-B02325-01	Calcium 2-Hydroxy-4- (Methylthio) Butyrate
AR-M03570	4-Methyl-2-pentanone
AR-P01424	4-Methyl-2-Pentanol
AR-B01766-01	2- ((4- ((2-isopropoxyethoxy) methyl) phenoxy) methyl) oxirane
AR-S09315-01	Sacubitril Methyl Ester Calcium salt

Catalog	Name
abx184654-01	Calcium 3-methyl-2-oxovalerate
IN13109-01	Calcium 3-Methyl-2-Oxovalerate Hydrate
IN12878-01	Calcium 4-methyl-2-oxopentanoate
FM147046-01	4-Methyl-2-oxovaleric acid calcium salt
IN12088-01	Calcium 3-Hydroxy-4- ((4-Methyl-2-Sulfonatophenyl) Diazenyl) -2-Naphthoate
TRC-C280040-100MG	Calcium 3-methyl-2-oxopentanoate
sc-484823	Calcium 3-Methyl-2-oxobutyrate
GX2908-250g	Calcium 2,4-pentanedionate
D500005	3-Hydroxy-4-[(4-methyl-2-sulfonatophenyl)diazenyl]-2-naphthoate Calcium Salt (Technical Grade)
sc-268657	Calcium 2,4-pentanedionate hydrate