Vanillin isobutyrate

CAT: 0127-OR79312-01Size: 25 gDry Ice: NoHazardous: No

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CAT#:0127-OR79312-01Size:25 g

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CAS Number

20665-85-4

MDL Number

MFCD00169858

Purity

98%

Smiles

CC(C)C(=O)OC1=C(C=C(C=C1)C=O)OC

Chemical Information

Vanillin isobutyrate

Vanillin isobutyrate is a member of phenols and a benzoate ester.

CAS Number	20665-85-4
PubChem CID	539829
IUPAC Name	(4-formyl-2-methoxyphenyl) 2-methylpropanoate
Molecular Formula	C12H14O4
Molecular Weight	222.24
XLogP	2.1
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Heavy Atom Count	16
Formal Charge	0
Complexity	249

SMILES

CC(C)C(=O)OC1=C(C=C(C=C1)C=O)OC

InChI

InChI=1S/C12H14O4/c1-8(2)12(14)16-10-5-4-9(7-13)6-11(10)15-3/h4-8H,1-3H3

InChIKey

BGKAKRUFBSTALK-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 20665-85-4

CID: 539829

Formula: C12H14O4

MW: 222.24

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	222.24
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	5
Exact Mass	222.08920892
Monoisotopic Mass	222.08920892
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	249
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

Catalog	Name
20665-85-4	Vanillin isobutyrate
B3679-200	Vanillin