Heptyl beta-phenylacrylate
Basic information
- CAS
10032-08-3- Standard SMILES
CCCCCCCOC(=O)/C=C\c1ccccc1- InChIKey
DCXNRXBLAGAHIL-SEYXRHQNSA-N- Molecular formula
- C16H22O2
- Average molar mass
- 246.34 g/mol
- Monoisotopic mass
- 246.16197994
Overview
See also: Heptyl Cinnamate (annotation moved to).
Names & identifiers
- Preferred name
- Heptyl beta-phenylacrylate
- IUPAC
- heptyl (Z)-3-phenylprop-2-enoate
- English name
- HEPTYL CINNAMATE
- Molecular formula
- C16H22O2
- Molecular weight
- 246.34
Names & synonyms
Heptyl beta-phenylacrylateFEMA 25512-Propenoic acid, 3-phenyl-, heptyl esterHEPTYL CINNAMATE(E)-n-heptyl cinnamateheptyl 3-phenylacrylateHEPTYL CINNAMATE USP/EP/BPCinnamic acid heptyl estertrans-cinnamicacidheptylesterheptyl (E)-3-phenylprop-2-enoate3-phenyl-2-propenoicaciheptylester
Database identifiers
- CAS
10032-08-3- PubChem CID
- 97044989
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 239
Physicochemical properties
- Boiling point
- 206 · 206-207 °C(Press: 16 Torr)
- Density
- 0.9859 g/cm3 · 0.9859 g/cm3
- FLAVIS Number
- 9.782 · 09.782 | Heptyl cinnamate
- FEMA
- 2551 · 2551 | HEPTYL CINNAMATE
- Odor
- 100 % · at 100.00 %. green fleafy hyacinth
- Odor Type
- green
- JECFA Number
- 666 · 666
- LogP
- 5.37 · 5.37
- Substances Added to Food (formerly EAFUS)
- HEPTYL CINNAMATE
- FDA 21 CFR
- 172.515 · 172.515
- FDA UNII
- 865 A76T2CD · 865A76T2CD
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
DescriptionHeptyl cinnamate has a green, leafy odor with a secondary hyacinth note. Heptyl cinnamate is prepared by esterification of nheptanol with cinnamic acid.
UsesHeptyl Cinnamate is a synthetic flavoring agent that is a fairly stable, yellow liquid with a hyacinth odor. it should be stored in glass or tin containers. it is used to smooth out fruity flavors and has application in gelatins and puddings at approximately 20 ppm and in candy, beverages, and ice cream at 2–6 ppm.
Preparation methods
PreparationBy esterifcation of n-heptanol with cinnamic acid.
Additional notes
DefinitionChEBI: Heptyl cinnamate is a cinnamate ester.
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