Grundinformationen
- CAS
105-85-1- Standard-SMILES
CC(C)=CCCC(C)CCOC=O- InChIKey
DZNVIZQPWLDQHI-UHFFFAOYSA-N- Summenformel
- C11H20O2
- Durchschnittliche Molmasse
- 184,27 g/mol
- Monoisotopische Masse
- 184,14632988
Überblick
Citronellyl formate is a carboxylic ester.
Namen und Bezeichner
- Bevorzugter Name
- Citronellyl formate
- IUPAC
- 3,7-dimethyloct-6-enyl formate
- Lokaler Name
- Citronellylformiat
- Englischer Name
- CITRONELLYL FORMATE
- Summenformel
- C11H20O2
- Molmasse
- 184.28
Namen und Synonyme
Citronellyl formate105-85-16-OCTEN-1-OL, 3,7-DIMETHYL-, FORMATE3,7-dimethyloct-6-enyl formateFEMA No. 2314(1)-3,7-Dimethyloct-6-enyl formateDTXSID10447727B1MY2BRDK6-Octen-1-ol, 3,7-dimethyl-, 1-formateNSC-46117DTXCID9024772RefChem:577485
Weitere Namen anzeigen
FEMA 2314NSC 46117Vanillyl formateCitronellylformiatcitronellolformateCitronelyl formateCITROBELLYLFORMATECITRONELLYL FORMATE FCCformicacid,citronellylester
203-338-9300-075-23,7-dimethyloct-6-en-1-yl formateCitronellol formateFormic acid, citronellyl ester3,7-Dimethyl-6-octen-1-yl formateCitronellyl methanoate2,6-Dimethyl-2-octen-8-yl formate
Datenbank-Bezeichner
- CAS
105-85-1、93919-91-6、93919-93-8- PubChem CID
- 7778
- DTXSID
DTXSID1044772- ChEMBL
CHEMBL3184928- ChEBI
CHEBI:31406- UNII
- 7B1MY2BRDK
- EC Number
- 203-338-9、300-076-8、300-078-9
- Nikkaji
- J2.854A、J320.490A、J325.841F
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,8
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 157
Experimentelle und physikochemische Eigenschaften
LipidsLipids -> Prenol Lipids [PR] -> Isoprenoids [PR01] -> C10 isoprenoids (monoterpenes) [PR0102]
FragrancesFragrance Ingredient (Citronellyl formate) -> IFRA transparency List
LogP3.800
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.890-0.903
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol, most fixed oils; slightly soluble in propylene glycol; insoluble in glycerin, water
1 ml in 3 ml 80% alcohol remains in soln to 10 ml (in ethanol)
Boiling Point
235.00 °C. @ 760.00 mm Hg
235 °C
Refractive Index1.443-1.452
Physical Descriptioncolourless liquid/strong, fruity, floral odour
Physikochemische Eigenschaften
- Schmelzpunkt
- -58.7 °C · -58.7°C (estimate)
- Siedepunkt
- 235 °C · 235 °C(lit.)
- Dichte
- 0.897 g/mL · 0.897 g/mL at 25 °C(lit.)
- Dampfdruck
- 4 Pa · 4Pa at 20℃
- Brechungsindex
- 20 · n20/D 1.446(lit.)
- FEMA
- 2314 · 2314 | CITRONELLYL FORMATE
- Flammpunkt
- 198 °F · 198 °F
- storage temp.
- Sealed in dry,Room Temperature
- Wichte
- 0.89 · 0.89
- Geruch (Odor)
- 100 % · at 100.00 %. bergamot cucumber rose apricot peach plum
- Geruchsart
- floral
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 16.2 mg/L · 16.2mg/L at 20℃
- JECFA Number
- 53 · 53
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3
- InChIKey
- DZNVIZQPWLDQHI-UHFFFAOYSA-N
- SMILES
- CC(CCOC=O)CC\C=C(\C)C
- LogP
- 3.9 at · 3.9 at 20℃
- CAS Datenbank
- 105 · 105-85-1
- EPA chemische Informationen
- 6 · 6-Octen-1-ol, 3,7-dimethyl-, formate (105-85-1)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 16.5% (295 of 1783) of reports.
Warning
H315 (82.1%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P272, P280, P302+P352, P321, P332+P317, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1783 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: 6-Octen-1-ol, 3,7-dimethyl-, formate
Regulation (EC) No 1831/2003 (amended)
REACH registered substance: Citronellyl formate (EC: 203-338-9)
6-Octen-1-ol, 3,7-dimethyl-, formate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 6-Octen-1-ol, 3,7-dimethyl-, formate: Human health tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (82.1%)
Sicherheitsdaten
- wgk
- 2
- tsca
- TSCA listed
- RTECS-Nr.
- RH3480000
- risk_code
- 36/37/38
- Toxizität
- rat,LD50,oral,8400mg/kg (8400mg/kg),Food and Cosmetics Toxicology. Vol. 11, Pg. 1073, 1973.
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Skin Irrit. 2Skin Sens. 1B
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
Household ProductsInformation on 6 consumer products that contain Citronellyl Formate in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information6-Octen-1-ol, 3,7-dimethyl-, 1-formate: ACTIVE
Anwendungen
OccurrenceReported present in geranium essential oil and in the oils of Rosa borbonica, Cupressus lusitanica. Reported found in mandarin, satsuma and kumquat peel oil, laurel (Laurus nobilis L.), lovage root, black currant buds, basil and honey.
VerwendenFlavoring.
Darstellung
synthetischeBy direct esterification of citronellol with formic acid.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Anbieter100 Anbieter
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