Grundinformationen
- Standard-SMILES
O=C(C=Cc1ccccc1)OCCCc1ccccc1- InChIKey
LYRAHIUDQRJGGZ-UHFFFAOYSA-N- Summenformel
- C18H18O2
- Durchschnittliche Molmasse
- 266,3 g/mol
- Monoisotopische Masse
- 266,13067982
Überblick
See also: 3-Phenylpropyl cinnamate (annotation moved to).
Namen und Bezeichner
- Bevorzugter Name
- 2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester
- IUPAC
- 3-phenylpropyl 3-phenylprop-2-enoate
- Lokaler Name
- 3-Phenylpropylcinnamat
- Englischer Name
- 3-PHENYLPROPYL CINNAMATE
- Summenformel
- C18H18O2
- Molmasse
- 266.33
Namen und Synonyme
Hydrocinnamyl cinnamate3-phenylpropyl 3-phenylprop-2-enoate122-68-92-PROPENOIC ACID, 3-PHENYL-, 3-PHENYLPROPYL ESTERPhenylpropyl cinnamateHydrocinnamyl 3-phenylpropenoate3-Phenylpropyl beta-phenylacrylate3-Phenyl-2-propenoic acid 3-phenylpropyl esterEINECS 204-565-6ZimtsaurephenylpropylesterSCHEMBL1532424CHEMBL3186579
Weitere Namen anzeigen
FEMA 28943-Phenylpropylcinnamatphenylpropylcinnamate3-Phenylproylcinnamate3-PHENYLPROPYL CINNAMATEB-PHENYLPROPYL CINNAMATE3-phenylpropyl 3-phenylacrylatecinnamicacid,3-phenylpropylester3-Phenylacrylic acid 3-phenylpropyl ester
DB-041680G84028
Datenbank-Bezeichner
- CAS
122-68-9- PubChem CID
- 61051
- DTXSID
DTXSID9047411- ChEMBL
CHEMBL3186579
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 4,9
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 20
- Formalladung
- 0
- Komplexität
- 297
Experimentelle und physikochemische Eigenschaften
Density1.074-1.080
Solubility
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point190 °C (0.2 mm Hg)
Refractive Index1.583-1.588
Physical DescriptionColourless to slightly yellow liquid, rosy balsamic delicately fruity odour
Physikochemische Eigenschaften
- Siedepunkt
- 420 ℃ · 420℃
- Dichte
- 1.091 · 1.091
- Brechungsindex
- 1.52 · 1.5200 (estimate)
- FEMA
- 2894 · 2894 | 3-PHENYLPROPYL CINNAMATE
- Flammpunkt
- 261 ℃ · 261℃
- Löslichkeit
- Insoluble in water, soluble in alcohol and oils.
- Aggregatzustand
- Colorless, slightly viscous liquid.
- Geruch (Odor)
- 100 % · at 100.00 %. sweet balsam spicy apricot
- Geruchsart
- balsamic
- JECFA Number
- 672 · 672
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- InChI=1S/C18H18O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-6,8-11,13-14H,7,12,15H2
- InChIKey
- LYRAHIUDQRJGGZ-UHFFFAOYSA-N
- SMILES
- C(OCCCC1=CC=CC=C1)(=O)C=CC1=CC=CC=C1
- LogP
- 4.64 · 4.64
- CAS Datenbank
- 122 · 122-68-9
- EPA chemische Informationen
- 2 · 2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester (122-68-9)
Sicherheit und Regulatorisches
Gefahrenhinweise
Regulatory Information
Chemical: 2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester
2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester: Environment tier I assessment
Sicherheitsdaten
- wgk
- WGK 3
- tsca
- TSCA listed
- Toxizität
- Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Keating, 1972).
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Verwendung und Herstellung
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information2-Propenoic acid, 3-phenyl-, 3-phenylpropyl ester: ACTIVE
Anwendungen
OccurrenceReported found in Oriental storax; American storax; Peru balsam from Honduras and Sumatra benzoin.
Verwenden3-Phenylpropyl cinnamate is occasionally used in perfume compositions, mainly as a fixativelblender in Mimosa, Rose, Oriental bases, floral and balsamic types, etc. It blends excellently with the Ionones and Methylionones, Labdanum, Castoreum, Styrax, etc., for heavy and lasting fragrances. It is also used to some extentin flavor compositions, e. g. in imitation Apricot, Butter, Caramel, Chocolate, Cocoa, Coconut, in Grape types, fruit and spice blends, etc. The concentration used is equivalent to about 1 to 5 ppm in the finished product.
Darstellung
synthetischeFrom phenylpropyl alcohol and methylcinnamate.
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