Maltol Isobutyrate

CAT: 0127-OR1013713-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR1013713-01Size:25 g

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CAS Number

65416-14-0

MDL Number

MFCD00036606

Purity

97%

Smiles

CC(C)C(=O)OC1=C(C)OC=CC1=O

Chemical Information

Maltyl isobutyrate

Maltyl isobutyrate is a pyranone.

CAS Number	65416-14-0
PubChem CID	3354132
IUPAC Name	(2-methyl-4-oxopyran-3-yl) 2-methylpropanoate
Molecular Formula	C10H12O4
Molecular Weight	196.20
XLogP	1.5
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	323

SMILES

CC1=C(C(=O)C=CO1)OC(=O)C(C)C

InChI

InChI=1S/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3

InChIKey

VSBHYRPUJHEOBE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 65416-14-0

CID: 3354132

Formula: C10H12O4

MW: 196.20

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	196.20
XLogP3	1.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	196.07355886
Monoisotopic Mass	196.07355886
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	323
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	1
Compound Is Canonicalized	Yes