Ethyl vanillin isobutyrate
Basic information
- CAS
188417-26-7- Standard SMILES
CCOc1cc(C=O)ccc1OC(=O)C(C)C- InChIKey
BTCQMCOBMIXUCG-UHFFFAOYSA-N- Molecular formula
- C13H16O4
- Average molar mass
- 236.26 g/mol
- Monoisotopic mass
- 236.10485899
Overview
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.
Names & identifiers
- Preferred name
- Ethyl vanillin isobutyrate
- IUPAC
- (2-ethoxy-4-formylphenyl) 2-methylpropanoate
- English name
- Ethyl vanillin isobutyrate
- Molecular formula
- C13H16O4
- Molecular weight
- 236.26
Names & synonyms
Ethyl vanillin isobutyrate188417-26-72-Ethoxy-4-formylphenyl isobutyrate2-ethoxy-4-formylphenyl 2-methylpropanoatePropanoic acid, 2-methyl-, 2-ethoxy-4-formylphenyl esterethylvanillin isobutyrateUDU0O5YSL54-Isobutanoyloxy-3-ethoxybenzaldehydeFEMA No. 3837UNII-UDU0O5YSL5CHEBI:143870DTXSID20870181
Show more names
ETHYLVANILLINISOBUTYRATEEthyl vanilla isobutyrateEthyl vanilla with butyrate3-ethoxy-4-hydroxy-benzaldehyde, 2-methylpropanoate
Ethyl vanillin isobutyrate [FIFH]2-Methylpropanoic acid 2-ethoxy-4-formylphenyl esterETHYL VANILLIN ISOBUTYRATE [FHFI]Ethyl vanillin isobutyrate (FIFH)RefChem:139074DTXCID808179763-ethoxy-4-hydroxybenzaldehyde; 2-methylpropanoate444-930-9
Database identifiers
- CAS
188417-26-7- PubChem CID
- 673160
- DTXSID
DTXSID20870181
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 262
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Ethyl vanillin isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in organic solvents, oils
freely soluble (in ethanol)
Boiling Point295.00 to 296.00 °C. @ 760.00 mm Hg
Melting Point57.00 °C. @ 760.00 mm Hg
Physical Descriptionwhite to light yellow powder
Physicochemical properties
- Melting point
- 45 · 45-46 °C(Solv: benzene (71-43-2); hexane (110-54-3))
- Boiling point
- 328.5 · 328.5±27.0 °C(Predicted)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P273, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 114 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]
Hazard information
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
REACH registered substance: 2-Ethoxy-4-formylphenyl 2-methylpropanoate (EC: 444-930-9)
Hazard Classes and Categories
Skin Sens. 1 (100%)
Skin Sens. 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- REACH Registrations
- Active
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Additional notes
DefinitionChEBI: 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 an aromatic ether, a member of benzaldehydes and a carboxylic ester.
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