Basic information
- CAS
10031-71-7- Standard SMILES
CC(C)C(=O)OC(C)(C)CCc1ccccc1- InChIKey
WCEXWNUHYPYHDN-UHFFFAOYSA-N- Molecular formula
- C15H22O2
- Average molar mass
- 234.33 g/mol
- Monoisotopic mass
- 234.16197994
Overview
2-Methyl-4-phenyl-2-butyl 2-methylpropanoate is a member of benzenes.
Names & identifiers
- Preferred name
- 1,1-Dimethyl-3-phenylpropyl isobutyrate
- IUPAC
- (2-methyl-4-phenylbutan-2-yl) 2-methylpropanoate
- English name
- beta phenyl ethyl dimethyl carbinyl isobutyrate
- Molecular formula
- C15H22O2
- Molecular weight
- 234.33
Names & synonyms
10031-71-71,1-Dimethyl-3-phenylpropyl isobutyrateDmpec isobutyratepapaya isobutyrateDmpec 2-methylpropanoateDimethyl phenethyl carbinyl isobutyratePropanoic acid, 2-methyl-, 1,1-dimethyl-3-phenylpropyl esterFEMA No. 2736Dimethylphenyl ethylcarbinyl isobutyrate1,1-Dimethyl-3-phenylpropyl 2-methylpropanoateDimethyl(phenylethyl)carbinyl isobutyrate2-Methyl-4-phenyl-2-butyl isobutyrate
Show more names
FEMA 27361,1-dimethyl-3-phenylpropyl1,1-dimethyl-3-phenylpropylr2-METHYL-4-PHENYL-2-BUTYLISOBUTYRATE1,1-dimethyl-3-phenylpropylisobutyrateDIMETHYL PHENYL ETHYL CARBINYL ISOBUTYRATEPhenyl ethyl dimethyl carbinyl isobutyratebeta phenyl ethyl dimethyl carbinyl isobutyrate(2-Methyl-4-phenylbutan-2-yl) 2-methylpropanoate
G0GW9X884IPhenylethyl dimethyl carbinyl isobutyrateIsobutyric acid, 1,1-dimethyl-3-phenylpropyl esterEINECS 233-092-8DTXSID0064915RefChem:409973DTXCID10325152-METHYL-4-PHENYL-2-BUTYL ISOBUTYRATE [FHFI]
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 237
Experimental & physicochemical properties
FragrancesFragrance Ingredient (2-Methyl-4-phenyl-2-butyl isobutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.949-0.959
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in oils; Insoluble in water
Soluble (in ethanol)
Boiling Point
250.00 °C. @ 760.00 mm Hg
250 °C
Refractive Index1.475-1.485
Physical DescriptionColourless liquid; Peculiar fruity-juicy, tea-like and herbaceous, richly sweet aroma
Physicochemical properties
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 100% (90 of 90) of all reports.
Not Classified
Aggregated GHS information provided per 90 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Propanoic acid, 2-methyl-, 1,1-dimethyl-3-phenylpropyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Propanoic acid, 2-methyl-, 1,1-dimethyl-3-phenylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Propanoic acid, 2-methyl-, 1,1-dimethyl-3-phenylpropyl ester: Human health tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationPropanoic acid, 2-methyl-, 1,1-dimethyl-3-phenylpropyl ester: ACTIVE
Applications
Description2-Methyl-4-phenyl-2-butyl isobutyrate has a herbaceous, teα-like, sweet odor with a fruit-juice flavor. May be prepared by esterification of dimethyl phenylethyl carbinol with isobutyric acid or anhydride.
UsesDimethyl Phenyl Ethyl Carbinyl Isobutyrate Finds some use in flavor compositions for imitation fruit, Melon, Berry-types, Cherry, Plum, etc.
Preparation methods
PreparationBy esterification of dimethyl phenylethyl carbinol with isobutyric acid or anhydride.
Suppliers10 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Allfluoro Pharmaceutical Company Limited+86-400-0216110 +86-15958047586 · [email protected]
吉良化学21-62165282 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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