Butanoic acid 3-phenyl-2-propenyl ester
Basic information
- CAS
103-61-7- Standard SMILES
CCCC(=O)OCC=Cc1ccccc1- InChIKey
YZYPQKZWNXANRB-UHFFFAOYSA-N- Molecular formula
- C13H16O2
- Average molar mass
- 204.26 g/mol
- Monoisotopic mass
- 204.11502975
Overview
3-phenylprop-2-en-1-yl butanoate has been reported in Solanum agrimoniifolium and Solanum habrochaites with data available.
Names & identifiers
- Preferred name
- Butanoic acid 3-phenyl-2-propenyl ester
- IUPAC
- 3-phenylprop-2-enyl butanoate
- English name
- FEMA 2296
- Molecular formula
- C13H16O2
- Molecular weight
- 204.26
Names & synonyms
butanoic acid 3-phenyl-2-propenyl ester3-PHENYLPROP-2-EN-1-YL BUTANOATE(E)-cinnamyl butyrateButyric Acid Cinnamyl EsterSCHEMBL356661orb3029150AKOS028108455FC69788TRANS-BUTYRIC ACID CINNAMYL ESTERDB-040470C2438D95717
Show more names
CINNAMYL BUTYRATENsc30528FEMA 2296Wln: 3vo2U1rCinnamylbutyratCinmyl ButyratecinnamylbutanoateCINNAMYL N-BUTYRATEButyrate and cinnamonCinnamyl Butyrate >
F980275
Database identifiers
- CAS
103-61-7- PubChem CID
- 7664
- DTXSID
DTXSID2059277
Properties
Computed structural properties
- XLogP
- 3.1
- 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
- 203
Physicochemical properties
- Boiling point
- 300 °C · 300 °C(lit.)
- Density
- 1.013 g/mL · 1.013 g/mL at 25 °C(lit.)
- vapor pressure
- 0.317 Pa · 0.317Pa at 25℃
- FEMA
- 2296 · 2296 | CINNAMYL BUTYRATE
- refractive index
- 20 · n20/D 1.526(lit.)
- FLAVIS Number
- 9.053 · 09.053 | Cinnamyl butyrate
- Flash point
- 230 °F · >230 °F
- form
- clear liquid
- color
- Colorless to Light yellow
- Odor
- 100 % · at 100.00 %. soft fruity winey cognac cinnamyl balsamic
- Odor Type
- balsamic
- Water Solubility
- 22.29 mg/L · 22.29mg/L at 25℃
- JECFA Number
- 652 · 652
- LogP
- 3.8 · 3.8
- Substances Added to Food (formerly EAFUS)
- CINNAMYL BUTYRATE
- FDA 21 CFR
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- ES8815000
- hs_code
- 2916.39.7900
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-36
- Hazard statements
- H302-H312-H315-H319-H332-H335
- REACH Registrations
- Inactive
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
OccurrenceReported found in fresh apple and caja fruit (Spondias lutea L.).
UsesFEMA 2296 is useful in Sweet Pea, Muguet, Rose, Tuberose, and as a fixative in Citrus fragrances. Blends well with Labdanum, Styrax, Benzoin, Citronellol, Geraniol, Ionones, etc. Occasionally used in flavor compositions for imitation Orange, Citrus and Fruit (Tutti- -frutti) flavors. Concentration is usually mere traces (a few ppm) in the finished product.
Preparation methods
PreparationBy esterification of cinnamic alcohol with n-butyric acid.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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