Basic information
- CAS
16409-46-4- Standard SMILES
CC(C)CC(=O)OC1CC(C)CCC1C(C)C- InChIKey
VYQSSWZYPCCBRN-UHFFFAOYSA-N- Molecular formula
- C15H28O2
- Average molar mass
- 240.38 g/mol
- Monoisotopic mass
- 240.20893013
Names & identifiers
- Preferred name
- Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester
- IUPAC
- (5-methyl-2-propan-2-ylcyclohexyl) 3-methylbutanoate
- English name
- Menthyl isovalerate
- Molecular formula
- C15H28O2
- Molecular weight
- 240.38
Names & synonyms
16409-46-4Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)cyclohexyl esterDTXSID00861678RefChem:122097DTXCID008105652-Isopropyl-5-methylcyclohexyl 3-methylbutanoate5-methyl-2-(propan-2-yl)cyclohexyl 3-methylbutanoateMenthylisovalerianatL-MenthylisovalerateSCHEMBL559926(5-methyl-2-propan-2-ylcyclohexyl) 3-methylbutanoateorb1218679
Show more names
FEMA 2669ValidolMenthylisovaleratMENTHYL ISOVALERATEmenthol,isovalerateL-METHYL ISOVALERATEmenth-3-ylisovalerateL-MENTHYL ISOVALERATEMENTHYL ISOVALERATE(P)
orb1296987Menthyl isovalerate, >=98%, FGTN6761AKOS022181468EBC-616979HY-W683864TS-10158NS00010327
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 4.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 245
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Menthyl isovalerate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Melting point
- 1.3 °C · 1.3°C (estimate)
- Boiling point
- 260 · 260-262 °C750 mm Hg(lit.)
- Density
- 0.909 g/mL · 0.909 g/mL at 25 °C(lit.)
- refractive index
- 1.4486 · 1.4486
- FEMA
- 2669 · 2669 | MENTHYL ISOVALERATE
- FLAVIS Number
- 9.455 · 09.455 | Menthyl isovalerate
- Flash point
- 230 °F · >230 °F
- form
- Liquid (Density: 0.91±0.1 g/cm3)
- color
- Colorless to light yellow
- Odor
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
This chemical does not meet GHS hazard criteria for 78.6% (143 of 182) of all reports.
Warning
H315 (21.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 182 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester
Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (21.4%)
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- OT0720000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationButanoic acid, 3-methyl-, 5-methyl-2-(1-methylethyl)cyclohexyl ester: ACTIVE
Applications
DescriptionMenthyl isovalerate has an odor similar to both menthol and isovaleric acid, sweet and herbaceous, somewhat balsamic or root-like. It has a bitter, wood-like taste. Prepared by heating a mixture of ι-menthol and isovaleric acid at 100 - 110°C in the presence of trace concentrated H2SO4 or at 100°C in the presence of HCL.
OccurrenceReported found in several peppermint essential oils: American, French, English, and Russian peppermint and nutmeg
Preparation methods
PreparationPrepared by heating a mixture of l-menthol and isovaleric acid at 100 to 110°C in the presence of trace concentrated H2SO4 or at 100°C in the presence of HCl.
Upstream & downstream products
Upstream raw materials
Suppliers87 total
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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