Basic information
- CAS
7774-65-4- Standard SMILES
CC1=CCC(C(C)(C)OC(=O)C(C)C)CC1- InChIKey
SMQUXKIIXFOJKI-UHFFFAOYSA-N- Molecular formula
- C14H24O2
- Average molar mass
- 224.34 g/mol
- Monoisotopic mass
- 224.17763
Overview
Terpinyl isobutyrate is a p-menthane monoterpenoid.
Names & identifiers
- Preferred name
- Terpinyl isobutyrate
- IUPAC
- 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoate
- English name
- TERPINYL ISOBUTYRATE
- Molecular formula
- C14H24O2
- Molecular weight
- 224.34
Names & synonyms
Terpinyl isobutyrate7774-65-42-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2-methylpropanoateFEMA No. 3050P-Menth-1-en-8-yl isobutyrate.alpha.-Terpinyl isobutyratealpha-terpinyl isobutyratePropanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl esterUNII-Z55SZR66DGEINECS 231-878-5Z55SZR66DGBRN 3129659
Show more names
FEMA 3050TERPINYL ISOBUTYRATE ALPHAPARA METHYL-1-EN-8-YL ISOBUTYRATETERPINYL ISOBUTYRATE 85+% MIXTURE OF &Terpinyl isobutyrate, mixture of isomers1-Methyl-1-(4-methylcyclohex-3-enyl)ethylisobutyrat1-methyl-1-(4-methylcyclohex-3-enyl)ethyl isobutyrate
p-menth-1-en-8-yl-isobutyrate1-Methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl 2-methylpropanoate.alpha.-Terpinyl ester of isobutanoic acidDTXSID50864114TERPINYL ISOBUTYRATE [FHFI]2-06-00-00067 (Beilstein Handbook Reference)2-Methylpropanoic acid 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl esteralpha-Terpinyl ester of isobutanoic acid
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 287
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Terpinyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.931-0.942
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
insoluble in water; soluble in alcohols and oils
(in ethanol)
Boiling Point
242.00 °C. @ 760.00 mm Hg
242 °C
Refractive Index1.457-1.463
Physical Descriptionclear, colourless liquid
Physicochemical properties
- Boiling point
- 242 °C · 242 °C(lit.)
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 7.3% (103 of 1413) of reports.
Warning
H315 (92.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1413 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: Propanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester
Propanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (92.7%)
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- UA2470450
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H411-H315-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Household ProductsInformation on 1 consumer products that contain Terpinyl Isobutyrate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 2-methyl-, 1-methyl-1-(4-methyl-3-cyclohexen-1-yl)ethyl ester: ACTIVE
Applications
UsesTerpinyl isobutyrate finds a little use in perfume compositions of Rose, Lavender and Geranium types. It is particularly useful in soap perfumes because of its outstanding stability in alkaline media. Small amounts are used in various fruit flavor compositions, in concentrations equal to about 2 to 15 ppm in the finished products.
Preparation methods
PreparationBy esterification of terpineol with isobutyric acid
Suppliers12 total
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
武汉卡诺斯科技有限公司027-83238443 15327105076 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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