Basic information
- CAS
10058-43-2- Standard SMILES
CC(C)(Cc1ccccc1)OC=O- InChIKey
CFSCYYFRHIBXMS-UHFFFAOYSA-N- Molecular formula
- C11H14O2
- Average molar mass
- 178.23 g/mol
- Monoisotopic mass
- 178.09937969
Overview
Alpha,alpha-Dimethylphenethyl formate is an alkylbenzene.
Names & identifiers
- Preferred name
- Dimethylphenethyl formate, alpha,alpha-
- IUPAC
- (2-methyl-1-phenylpropan-2-yl) formate
- English name
- Benzeneethanol, .alpha.,.alpha.-dimethyl-, formate
- Molecular formula
- C11H14O2
- Molecular weight
- 178.23
Names & synonyms
10058-43-2Dmbc formatealpha,alpha-Dimethylphenethyl formateDimethyl benzyl carbinyl formate2-methyl-1-phenylpropan-2-yl formateBenzyl dimethyl carbinyl formate2-Benzyl-2-propyl formateFEMA No. 2395alpha,alpha-Dimethylbenzeneethyl formateDimethylphenethyl formate, alpha,alpha-Benzeneethanol, alpha,alpha-dimethyl-, 1-formate48E8S6VRQ8
Show more names
2-BENZYL-2-PROPYLFORMATEBENZYLDIMETHYLCARBINYLFORMATEα,α-Dimethylbenzeneethanol formateALPHA,ALPHA-DIMETHYLPHEHETHYLFORMATEBenzeneethanol, α,α-dimethyl-, 1-formatealpha, alpha-dimethyl-benzeneethano formate
Benzeneethanol, .alpha.,.alpha.-dimethyl-, formateBenzeneethanol, alpha,alpha-dimethyl-, formatePhenethyl alcohol, alpha,alpha-dimethyl-, formateDTXSID50864199BENZYLDIMETHYLCARBINYL FORMATE2-Methyl-1-phenyl-2-propyl formateBenzeneethanol, .alpha.,.alpha.-dimethyl-, 1-formatePhenethyl alcohol, .alpha.,.alpha.-dimethyl-, formate
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 157
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.018-1.030 (20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
slightly
Soluble in mineral oil, most fixed oils and propylene glycol; insoluble in water
Soluble (in ethanol)
Boiling Point
221.00 to 222.00 °C. @ 760.00 mm Hg
217-222 °C
Refractive Index1.494-1.502
Physical DescriptionColourless liquid; Dry, herbaceous, green, floral aroma
Physicochemical properties
- Boiling point
- 257.2 · 257.2±19.0 °C(Predicted)
- Density
- 1.015 · 1.015±0.06 g/cm3(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
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: Benzeneethanol, .alpha.,.alpha.-dimethyl-, formate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneethanol, .alpha.,.alpha.-dimethyl-, formate: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzeneethanol, .alpha.,.alpha.-dimethyl-, 1-formate: ACTIVE
Applications
UsesAlthough very rarely offered commercially, this chemical is used - mainly by a feu producers - in perfume compositions of the named types, also in Hyacinth, Ambre, etc. Traces of this chemical are used in various types of Spice flavor compositions, where in warm-herbaceous flavor can give quite unique effects.
Preparation methods
PreparationDirectly from D. M.B.C. and Formic acid, usually with the aid of Acetic anhydride.
Suppliers2 total
Chemical sources Association Inc—
CHEMICAL LAND21[email protected]
Additional notes
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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