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Ethyl 4-Phenylbutyrate
Dangerous GoodsCAS number：10031-93-3 molecular formula：C12H16O2
overview
Specs
| Chinese alias | 4-苯丁酸乙酯 | ||
| English alias | BBL104183 | NSC 163318 | 4-phenylbutyric acid ethyl ester | 4-phenyl-butyric acid ethyl ester | NSC163318 | NSC-163318 | Benzenebutanoic acid, ethyl ester | MFCD00026923 | Benzenebutanoic Acid Ethyl Ester | STL557997 | UNII-BU9R7P5U55 | Ethyl benzenebutan | ||
| CAS number | 10031-93-3 | molecular formula | C12H16O2 |
| molecular weight | 192.254 g/mol | Exact mass | ≥98% |
| PSA | 26.300 Ų | logp | 3.100 |
numbering system
| CAS | 10031-93-3 |
| UNII | BU9R7P5U55 |
| HMDB ID | HMDB0031618 |
| ChEBI ID | 179907 |
| Wikidata | Q27274890 |
| ChEMBL ID | CHEMBL5193489 |
| NSC Number | NSC Number: NSC163318 |
| FEMA Number | 2453 |
| PubChem CID | 61452 |
| JECFA Number | 1458 |
| Nikkaji Number | J81.451B |
| DSSTox Substance ID | DTXSID90143132 |
| Lipid Maps ID (LM_ID) | LMFA07010871 |
| Metabolomics Workbench ID | 44991 |
| European Community (EC) Number | 600-062-4 |
| PubChem Reference Collection SID | 500782211 |
physicochemical properties
| XLogP3 | 3.1 |
| Density | 0.986-0.992 |
| Complexity | 160 |
| Exact Mass | 192.115029749 |
| Solubility | Soluble (in ethanol) |
| Boiling Point | 275.00 to 276.00 °C. @ 760.00 mm Hg |
| Formal Charge | 0 |
| Food Additives | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Flavoring Agents | EU Flavoring substances |
| Heavy Atom Count | 14 |
| Molecular Weight | 192.25 |
| Refractive Index | 1.489-1.495 |
| Monoisotopic Mass | 192.115029749 |
| Isotope Atom Count | 0 |
| Physical Description | Colourless slightly oily liquid; Fruity, floral 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
Regulatory Information：
New Zealand EPA Inventory of Chemical Status: Benzenebutanoic acid, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Production methods and uses
purpose
Uses：
CPDat Function Use: cpdatfun
Use Classification：
Flavoring Agents -> JECFA Flavorings Index
Related
upstream information
No upstream information yet
downstream information
No downstream information yet
MSDS
Found 0 shareMSDS
