Grundinformationen
- Standard-SMILES
CCCCCCCOC(=O)CCC- InChIKey
JPQHLIYIQARLQM-UHFFFAOYSA-N- Summenformel
- C11H22O2
- Durchschnittliche Molmasse
- 186,29 g/mol
- Monoisotopische Masse
- 186,16197994
Überblick
Heptyl butyrate is a fatty acid ester.
Namen und Bezeichner
- Bevorzugter Name
- Heptyl butyrate
- IUPAC
- heptyl butanoate
- Lokaler Name
- Heptylbutyrat
- Englischer Name
- HEPTYL BUTYRATE
- Summenformel
- C11H22O2
- Molmasse
- 186.29
Namen und Synonyme
Weitere Namen anzeigen
Datenbank-Bezeichner
- CAS
5870-93-9- PubChem CID
- 62592
- DTXSID
DTXSID0042038- ChEMBL
CHEMBL3186512- ChEBI
CHEBI:179373- UNII
- 6YF38H29F1
- EC Number
- 227-526-5
- Nikkaji
- J115.074J
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,8
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 9
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 121
Experimentelle und physikochemische Eigenschaften
Solubility
slightly
soluble in alcohol, propylene glycol; insoluble in water
(in ethanol)
Boiling Point
225.00 to 226.00 °C. @ 760.00 mm Hg
226 °C
Physical Description
Liquid
colourless liquid with a camomile odour
Physikochemische Eigenschaften
- Schmelzpunkt
- 58 °C · −58 °C(lit.)
- Siedepunkt
- 225 · 225-226 °C(lit.)
- Dichte
- 0.864 g/mL · 0.864 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.4215(lit.)
- FEMA
- 2549 · 2549 | HEPTYL BUTYRATE
- Flammpunkt
- 195 °F · 195 °F
- storage temp.
- Store at room temperature
- Löslichkeit
- Almost insoluble in water, soluble in alcohol, Propylene glycol and oils
- Aggregatzustand
- liquid
- Wichte
- 0.88 · 0.88
- Farbe
- Colorless
- Geruch (Odor)
- 100 % · at 100.00 %. fruity tropical chamomile green tea sweet floral clean
- Geruchsart
- fruity
- Biologische Quelle
- synthetic
- JECFA Number
- 154 · 154
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C11H22O2/c1-3-5-6-7-8-10-13-11(12)9-4-2/h3-10H2,1-2H3
- InChIKey
- JPQHLIYIQARLQM-UHFFFAOYSA-N
- SMILES
- CCCCCCCOC(=O)CCC
- LogP
- 4.43 · 4.43
- CAS Datenbank
- 5870 · 5870-93-9(CAS DataBase Reference)
- EPA chemische Informationen
- Heptyl butyrate (5870-93-9)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 98.9% (91 of 92) of all reports.
Not Classified
Aggregated GHS information provided per 92 reports by companies from 2 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Chemical: Butanoic acid, heptyl ester
Heptyl butyrate: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- RTECS-Nr.
- EK7876000
- Speicherklasse
- 10 - Combustible liquids
Chemie und Industrie
Pharmakologische Informationen
Verwendung und Herstellung
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Anwendungen
BeschreibungHeptyl cinnamate has a green, leafy odor with a secondary hyacinth note. Heptyl cinnamate is prepared by esterification of nheptanol with cinnamic acid.
OccurrenceReported found in fresh apple, grilled beef, fresh plum, plumcot and babaco fruit (Carica pentagona Heilborn)
Verwendencould find use in perfume compositions, but it is rarely mentioned as a perfume material. It introduces interesting nuances in fruity-green topnote complexes for Chypre or Aldehyde-types, and it can be used as a modifier in “Cucumber”’ odor, sometimes called for in certain cosmetic preparations. It blends excellently with Clary Sage and with the new American Mentha citrata oils (Todd # 664 in particular). In flavor compositions, this ester adds freshness and fruity-green aroma to imitation Raspbemy, Apricot, Melon, Plum, and in floral and Violet type flavors. The concentration used is normally very low, about 0.5 to 3 ppm in the finished product.
Darstellung
synthetischeFrom n-heptyl alcohol and butyric acid in the presence of HCl.
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