Ethyl vanillin isobutyrate

CAT: 0127-OR1013268-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR1013268-01Size:5 g

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CAS Number

188417-26-7

MDL Number

MFCD11156614

Purity

98%

Smiles

CCOc1cc(C=O)ccc1OC(=O)C(C)C

Chemical Information

Ethyl vanillin isobutyrate

Ethyl vanillin isobutyrate is a member of the class of benzaldehydes that is benzaldehyde substituted by an ethoxy group at position 3 and by a (2-methylpropanoyl)oxy group at position 4. It has a role as a flavouring agent. It is a member of benzaldehydes, a carboxylic ester and an aromatic ether.

CAS Number	188417-26-7
PubChem CID	673160
IUPAC Name	(2-ethoxy-4-formylphenyl) 2-methylpropanoate
Molecular Formula	C13H16O4
Molecular Weight	236.26
XLogP	2.5
Topological Polar Surface Area	52.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Heavy Atom Count	17
Formal Charge	0
Complexity	262

SMILES

CCOC1=C(C=CC(=C1)C=O)OC(=O)C(C)C

InChI

InChI=1S/C13H16O4/c1-4-16-12-7-10(8-14)5-6-11(12)17-13(15)9(2)3/h5-9H,4H2,1-3H3

InChIKey

BTCQMCOBMIXUCG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 188417-26-7

CID: 673160

Formula: C13H16O4

MW: 236.26

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	236.26
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	6
Exact Mass	236.10485899
Monoisotopic Mass	236.10485899
Topological Polar Surface Area	52.6 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	262
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

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20665-85-4	Vanillin isobutyrate
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E921307	Ethyl Isobutyrate-d6

Ethyl vanillin isobutyrate

Chemical Information

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