Basic information
- CAS
103-07-1- Standard SMILES
CC(=O)OC(C)(C)CCc1ccccc1- InChIKey
ZXFNOEJFYLQUSB-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067982
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Methyl-4-phenyl-2-butyl acetate
- IUPAC
- (2-methyl-4-phenylbutan-2-yl) acetate
- English name
- DIMETHYL PHENYL ETHYL CARBINYL ACETATE
- Molecular formula
- C13H18O2
- Molecular weight
- 206.28
Names & synonyms
2-Methyl-4-phenyl-2-butyl acetateRefChem:475593103-07-11,1-Dimethyl-3-phenylpropyl acetateDmpec acetateDimethylphenylethylcarbinyl acetateDimethyl phenethyl carbinyl acetate2-Methyl-4-phenyl-2-acetoxybutaneFEMA No. 2735Dimethylphenethylcarbinyl acetate(2-methyl-4-phenylbutan-2-yl) acetatePhenylethyl dimethyl carbinyl acetate
Show more names
FEMA 2735narcissus acetatePHENYLETHYL3,3-DIMETHYLACRYLATE2-methyl-4-phenyl-2-butylacetate2-methyl-4-phenyl-2-butanoacetate1,1-Dimethyl-3-phenylpropylacetatDimethylphenethylcarbinol acetateDIMETHYLPHENYLETHYL-CARBINYLACETAT1,1-dimethyl-3-phenylpropylacetate2,2-Dimethyl-3-phenylpropyl acetate
2-methyl-4-phenylbutan-2-yl acetate2-Methyl-4-phenyl-2-butanyl acetatealpha,alpha-Dimethylbenzenepropyl acetate2-Butanol, 2-methyl-4-phenyl-, acetatealpha,alpha-Dimethylbenzenepropanol acetate3-Acetoxy-3-methyl-1-phenylbutaneBenzenepropanol, alpha,alpha-dimethyl-, acetateBenzenepropanol, alpha,alpha-dimethyl-, 1-acetate
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 203
Experimental & physicochemical properties
FragrancesFragrance Ingredient (2-Methyl-4-phenyl-2-butyl acetate) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.986-0.990 (15 °C)
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in oils; Insoluble in water
Soluble (in ethanol)
Boiling Point
243.00 to 244.00 °C. @ 760.00 mm Hg
244 °C
Refractive Index1.488-1.490
Physical DescriptionColourless liquid; Jasmine and hyacinth-like aroma with a slight rosey undertone
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 86.1% (235 of 273) of all reports.
Warning
H317 (13.9%): May cause an allergic skin reaction [Warning Sensitization, Skin]
P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 273 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzenepropanol, .alpha.,.alpha.-dimethyl-, acetate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzenepropanol, .alpha.,.alpha.-dimethyl-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzenepropanol, .alpha.,.alpha.-dimethyl-, acetate: Environment tier I assessment
Hazard Classes and CategoriesSkin Sens. 1 (13.9%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317
- Precautionary statements
- P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
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 InformationBenzenepropanol, .alpha.,.alpha.-dimethyl-, 1-acetate: ACTIVE
Applications
Description2-Methyl-4-phenyl-2-butyl acetate has a jasmine and hyacinth-like odor with a slightly rose undertone.
Suppliers11 total
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
吉良化学21-62165282 · [email protected]
常州安奈凯医药科技有限公司+86-0519-8359-8696 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
BOC Sciences[email protected]
Shaanxi Didu New Materials Co. Ltd
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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