DIMETHYL PHENYL ETHYL CARBINYL ACETATE
- Iupac Name：(2-methyl-4-phenylbutan-2-yl) acetate
- CAS No.: 103-07-1
- Molecular Weight：206.28082
- Modify Date.: 2022-11-29 08:57
- Introduction: 2-Methyl-4-phenyl-2-butyl acetate has a jasmine and hyacinth-likeodor with a slightly rose undertone.
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1. Names and Identifiers
- 1.1 Name
- DIMETHYL PHENYL ETHYL CARBINYL ACETATE
- 1.2 Synonyms
1,1-Dimethyl-3-phenylpropyl acetate 1,1-Dimethyl-3-phenylpropylacetat 1,1-dimethyl-3-phenylpropylacetate 2-Acetoxy-2-methyl-4-phenylbutane 2-Butanol, 2-methyl-4-phenyl-, acetate 2-Methyl-2-acetoxy-4-phenylbutane 2-Methyl-4-phenyl-2-butanyl acetate 2-Methyl-4-phenyl-2-butyl acetate 2-methyl-4-phenylbutan-2-yl acetate Benzenepropanol, α,α-dimethyl-, 1-acetate Benzenepropanol, α,α-dimethyl-, acetate BETA PHENYL ETHYL DIMETHYL CARBINYL ACETATE Dimethyl phenethyl carbinyl acetate DIMETHYL PHENYL ETHYL CARBINYL ACETATE Dimethylphenethylcarbinol acetate Dimethylphenylethyl carbinyl acetate Dimethylphenylethylcarbinyl acetate DIMETHYLPHENYLETHYL-CARBINYLACETAT Dmpec acetate EINECS 203-077-0 FEMA 2735 FEMA No. 2735 Phenylethyl dimethyl carbinyl acetate PHENYLETHYL3,3-DIMETHYLACRYLATE
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- 1.3 CAS No.
- 103-07-1
- 1.4 CID
- 7633
- 1.5 EINECS(EC#)
- 203-077-0
- 1.6 Molecular Formula
- C13H18O2 (isomer)
- 1.7 Inchi
- InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
- 1.8 InChIkey
- ZXFNOEJFYLQUSB-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- CC(=O)OC(C)(C)CCC1=CC=CC=C1
- 1.10 Isomers Smiles
- CC(=O)OC(C)(C)CCC1=CC=CC=C1
2. Properties
- 2.1 Density
- 0.99
- 2.1 Boiling point
- 285.9°Cat760mmHg
- 2.1 Refractive index
- 1.494
- 2.1 Flash Point
- 110.7°C
- 2.1 Precise Quality
- 206.13100
- 2.1 PSA
- 26.30000
- 2.1 logP
- 2.96090
- 2.1 Appearance
- Colourless liquid; Jasmine and hyacinth-like aroma with a slight rosey undertone
- 2.2 Chemical Properties
- 2-Methyl-4-phenyl-2-butyl acetate has a jasmine and hyacinth-like odor with a slightly rose undertone
- 2.3 Water Solubility
- Soluble in oils; Insoluble in water
3. Safety and Handling
- 3.1 Safety Statements
- Mildly toxic by ingestion. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
- 3.1 Hazard Declaration
- H317
- 3.1 Caution Statement
- P261, P272, P280, P302+P352, P321, P333+P313, P363, P501
- 3.1 Safety
- Mildly toxic by ingestion. A skin irritant. When heated to decomposition it emits acrid smoke and irritating fumes.
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
| Pictogram(s) | No symbol. |
| Signal word | No signal word. |
| Hazard statement(s) | none |
| Precautionary statement(s) | |
| Prevention | none |
| Response | none |
| Storage | none |
| Disposal | none |
2.3 Other hazards which do not result in classification
none
5. Synthesis Route
103-07-1Total: 2 Synthesis Route
7. Other Information
- 7.0 Mesh Entry Terms
- 2-methyl-4-phenyl-2-butyl acetate
- 7.1 Manufacturing Info
- Benzenepropanol, .alpha.,.alpha.-dimethyl-, 1-acetate: ACTIVE
- 7.2 Use Classification
- Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index
8. Computational chemical data
- Molecular Weight: 206.28082g/mol
- Molecular Formula: C13H18O2
- Compound Is Canonicalized: True
- XLogP3-AA: 3
- Exact Mass: 206.130679813
- Monoisotopic Mass: 206.130679813
- Complexity: 203
- Rotatable Bond Count: 5
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 26.3
- Heavy Atom Count: 15
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAAAAAADESAmAAyCIAABACIAiDSCAACAAAgAAAIiAAAAIgIICKAERCCIAAkgAAIiAeAwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
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10. Realated Product Infomation
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