Vanillin isobutyrate

Description

Vanillin isobutyrate is identified by CAS 20665-85-4, molecular formula C12H14O4 and molecular weight 222.09 g/mol. UNII C55654RCNR; ChEBI 168997; InChIKey BGKAKRUFBSTALK-UHFFFAOYSA-N. Boiling Point: 165.00 to 166.00 °C. @ 2.00 mm Hg; Boiling Point: 130-132 °C (2 mm Hg); Density: 1.110-1.136.

Identification

CAS Registry Number	20665-85-4
PubChem CID	539829
Molecular formula	C12H14O4
Molecular weight	222.09 g/mol
IUPAC name	(4-formyl-2-methoxyphenyl) 2-methylpropanoate
InChIKey	BGKAKRUFBSTALK-UHFFFAOYSA-N
UNII (FDA)	C55654RCNR
ChEBI ID	CHEBI:168997
FEMA number	3754
JECFA number	891

Computed Descriptors

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
Heavy Atom Count	16
Formal Charge	0

Physical & Chemical Properties

Boiling Point	165.00 to 166.00 °C. @ 2.00 mm Hg
Boiling Point	130-132 °C (2 mm Hg)
Density	1.110-1.136
Refractive Index	1.522-1.526

Physical description & handling notes

• Liquid
• colourless liquid with a heavy, sweet, creamy, vanilla-nutmeg odour
• slightly
• insoluble in water; soluble in organic solvents, oils
• miscible at room temperature (in ethanol)

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Floral No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary	99.9% (1565 / 1566)

GHS Hazard Classification

GHS notification summary	99.9% (1565 / 1566)

Documented Uses

• Flavoring Agents -> JECFA Flavorings Index
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Information on 6 consumer products that contain 4-Formyl-2-Methoxyphenyl Isobutyrate in the following categories is provided:
• All Other Chemical Product and Preparation Manufacturing
• Propanoic acid, 2-methyl-, 4-formyl-2-methoxyphenyl ester: ACTIVE

Synonyms

Vanillin isobutyrate; 4-Formyl-2-methoxyphenyl isobutyrate; Isobutavan; 4-Formyl-2-methoxyphenyl 2-methylpropanoate; Propanoic acid, 2-methyl-, 4-formyl-2-methoxyphenyl ester; Vanillyl isobutyrate; FEMA No. 3754; Isobutyric acid, ester with vanillin; DTXSID9047201; UNII-C55654RCNR; C55654RCNR; 3-Methoxy-4-isobutyrylbenzaldehyde; 4-Hydroxy-m-anisaldehyde isobutyrate; EINECS 243-956-6; 4-Isobutyroyloxy-3-methoxybenzaldehyde; VANILLIN, ISOBUTYRATE

Frequently Asked Questions

What are the CAS number and molecular formula of Vanillin isobutyrate?

CAS 20665-85-4; molecular formula C12H14O4; molecular weight 222.09 g/mol.

What other names is Vanillin isobutyrate known by?

Vanillin isobutyrate, 4-Formyl-2-methoxyphenyl isobutyrate, Isobutavan, 4-Formyl-2-methoxyphenyl 2-methylpropanoate, Propanoic acid, 2-methyl-, 4-formyl-2-methoxyphenyl ester, Vanillyl isobutyrate.

What is the regulatory status of Vanillin isobutyrate?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is Vanillin isobutyrate classified as hazardous?

99.9% of GHS notifications report no hazard classification (1565 of 1566).

What are the key physical properties of Vanillin isobutyrate?

Boiling Point: 165.00 to 166.00 °C. @ 2.00 mm Hg; Boiling Point: 130-132 °C (2 mm Hg); Density: 1.110-1.136; Refractive Index: 1.522-1.526.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.