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BETA PHENYL ETHYL DIMETHYL CARBINYL ISOBUTYRATE
CAS number：10031-71-7 molecular formula：-
overview
Specs
| Chinese alias | - | ||
| English alias | 1,1-dimethyl-3-phenylpropyl; 1,1-dimethyl-3-phenylpropylisobutyrate; 1,1-dimethyl-3-phenylpropylr; Propanoicacid,2-methyl-,1,1-dimethyl-3-phenylpropylester; BETA PHENYL ETHYL DIMETHYL CARBINYL ISOBUTYRATE; FEMA 2736; DIMETHYL PHENYL ETHYL CARBINYL ISOBUTY | ||
| CAS number | 10031-71-7 | molecular formula | - |
| molecular weight | 234.33 | Exact mass | - |
| PSA | - | logp | - |
numbering system
| CAS | 10031-71-7 |
| UNII | G0GW9X884I |
| HMDB ID | HMDB0037640 |
| ChEBI ID | 196148 |
| Wikidata | Q27278451 |
| FEMA Number | 2736 |
| PubChem CID | 61446 |
| JECFA Number | 1461 |
| Nikkaji Number | J185.963C |
| DSSTox Substance ID | DTXSID0064915 |
| Metabolomics Workbench ID | 47856 |
| European Community (EC) Number | 233-092-8 |
| PubChem Reference Collection SID | 505405703 |
| MEP ID | _25Q1B3SGS |
physicochemical properties
| XLogP3 | XLogP3-AA: 4.1 |
| Density | 0.949-0.959 |
| Complexity | 237 |
| Exact Mass | 234.161979940 |
| Fragrances | Fragrance Ingredient (2-Methyl-4-phenyl-2-butyl isobutyrate) -> IFRA transparency List |
| Solubility | Soluble (in ethanol) |
| Boiling Point | 250.00 °C. @ 760.00 mm Hg |
| Formal Charge | 0 |
| Food Additives | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Flavoring Agents | EU Flavoring substances |
| Heavy Atom Count | 17 |
| Molecular Weight | 234.33 |
| Refractive Index | 1.475-1.485 |
| Monoisotopic Mass | 234.161979940 |
| Isotope Atom Count | 0 |
| Physical Description | Colourless liquid; Peculiar fruity-juicy, tea-like and herbaceous, richly sweet aroma |
| Rotatable Bond Count | 6 |
| Hydrogen Bond Donor Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Topological Polar Surface Area | 26.3 Ų |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
Safety information
Primary Hazards：
Not Classified
Regulatory Information：
New Zealand EPA Inventory of Chemical Status: 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 Information：
Chemical Assessment: IMAP assessments - Propanoic acid, 2-methyl-, 1,1-dimethyl-3-phenylpropyl ester: Environment tier I assessment
Hazard Classes and Categories：
Not Classified
Production methods and uses
purpose
Uses：
CPDat Function Use: cpdatfun
Use Classification：
Flavouring Agent -> FLAVOURING_AGENT; -> JECFA Functional Classes
Related
upstream information
No upstream information yet
downstream information
No downstream information yet
MSDS
Found 1 shareMSDS
10031-71-7 | Phenyl ethyl dimethyl carbinyl isobutyrate.pdf
