Basic information
- CAS
10031-86-4- Standard SMILES
CCCC(=O)OC(CC)c1ccccc1- InChIKey
SNUDRKNHOSAKGS-UHFFFAOYSA-N- Molecular formula
- C13H18O2
- Average molar mass
- 206.28 g/mol
- Monoisotopic mass
- 206.13067981
Names & identifiers
- Preferred name
- 1-Phenylpropyl butyrate
- IUPAC
- 1-phenylpropyl butanoate
- English name
- 1-phenylpropyl butyrate
- Molecular formula
- C13H18O2
- Molecular weight
- 206.28
Names & synonyms
1-Phenylpropyl butyrate1-Phenylpropyl butanoateButanoic acid, 1-phenylpropyl esterEthyl phenyl carbinyl butyratealpha-Ethylbenzyl butyratealpha-Phenylpropyl butyrate1-Phenyl-1-propyl butyrateFEMA No. 2424Butyric acid, alpha-ethylbenzyl esterUNII-059AL5405NEINECS 233-094-9059AL5405N
Show more names
1-phenylpropylbutanoateALPHA-ETHYLBENZYLBUTYRATE
Butyric acid, .alpha.-ethylbenzyl esterDTXSID30864192.ALPHA.-ETHYLBENZYL BUTYRATE.ALPHA.-PHENYLPROPYL BUTYRATE.ALPHA.-ETHYLBENZYL BUTYRATE [FHFI]RefChem:77008DTXCID70812738233-094-9
Database identifiers
- CAS
10031-86-4- PubChem CID
- 61447
- DTXSID
DTXSID30864192- UNII
- 059AL5405N
- EC Number
- 233-094-9
- Nikkaji
- J155.078K
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 183
Experimental & physicochemical properties
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.986-0.992
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water, soluble in organic solvents, oils
miscible at room temperature (in ethanol)
Boiling Point
282.00 °C. @ 760.00 mm Hg
282 °C
Refractive Index1.486-1.491
Physical Descriptioncolourless liquid with a strong, sweet, fruity-floral odour
Physicochemical properties
- Boiling point
- 267.4 · 267.4±9.0 °C(Predicted)
- Density
- 0.986 · 0.986±0.06 g/cm3(Predicted)
- FLAVIS Number
- 9.189 · 09.189 | 1-Phenylpropyl butyrate
- FEMA
- 2424 · 2424 | ALPHA-ETHYLBENZYL BUTYRATE
- Odor
- 100 % · at 100.00 %. fruity floral jasmin apricot plum
- Odor Type
- floral
- JECFA Number
- 823 · 823
- LogP
- 3.87 · 3.87
- Substances Added to Food (formerly EAFUS)
- ALPHA-ETHYL BENZYL BUTYRATE
- FDA UNII
- 59 AL5405N · 059AL5405N
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 1-phenylpropyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Butanoic acid, 1-phenylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
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
Applications
Usesα-Ethylbenzyl butyrate finds use in flavors only. Mainly for fruity compositions, where it can introduce heavy, sweet undenones and tenacity. Concentrations are normally mere traces.
Suppliers3 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
吉良化学21-62165282 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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