Heptylbutyrat

Heptyl butyrate

HCID 62592CAS 5870-93-9

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

Heptyl butyrateHeptyl butanoateButanoic acid, heptyl esterButyric acid, heptyl estern-Heptyl butanoaten-Heptyl n-butyrateFEMA No. 2549DTXSID0042038EINECS 227-526-5Heptyl butyric acidHeptyl butanoic acidUNII-6YF38H29F1
Weitere Namen anzeigen
HeptylbutyratHETYL BUTYRATEheptylbutanoate1-HEPTYLBUTYRATEN-HEPTYL BUTYRATEHEPTYL-N-BUTYRATE
BRN 1760253AI3-21505FEMA 25496YF38H29F14-02-00-00791 (Beilstein Handbook Reference)HEPTYL BUTYRATE [FHFI]DTXCID8022038WE(7:0/4:0)

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

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.8555 (30 °C/30 °C)
Flavoring AgentsEU Flavoring substances
Solubility · 3 Einträge

slightly

soluble in alcohol, propylene glycol; insoluble in water

(in ethanol)

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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

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 · 2 Einträge

Chemical: Butanoic acid, heptyl ester

Heptyl butyrate: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Butanoic acid, heptyl ester: Environment tier I assessment
Hazard Classes and CategoriesNot Classified

Sicherheitsdaten

wgk
2
tsca
TSCA listed
RTECS-Nr.
EK7876000
Speicherklasse
10 - Combustible liquids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsExtracellular

Verwendung und Herstellung

Use Classification · 2 Einträge

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationButanoic acid, heptyl ester: ACTIVE
Anwendungen · 3 Einträge

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.

Vor- und nachgelagerte Produkte

Vorgelagerte Rohstoffe

Anbieter50 Anbieter

Hebei baicao biology science and technology co., ltd+86-19131911055 17824879454 · [email protected]
广州纳珑化工有限公司13192879270; 13192879270 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
湖北鑫杰成化工科技有限公司13554075426 · [email protected]

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