Grundinformationen
- CAS
110-45-2- Standard-SMILES
CC(C)CCOC=O- InChIKey
XKYICAQFSCFURC-UHFFFAOYSA-N- Summenformel
- C6H12O2
- Durchschnittliche Molmasse
- 116,16 g/mol
- Monoisotopische Masse
- 116,08372962
Überblick
Isoamyl formate is the formate ester of isoamylol. It is functionally related to an isoamylol.
Namen und Bezeichner
- Bevorzugter Name
- Isoamyl formate
- IUPAC
- 3-methylbutyl formate
- Lokaler Name
- Isopentylformiat
- Englischer Name
- Isopentyl formate
- Summenformel
- C6H12O2
- Molmasse
- 116.16
Namen und Synonyme
Isopentyl formateISOAMYL FORMATE110-45-23-Methylbutyl formate1-Butanol, 3-methyl-, formate3-Methyl-1-butyl formateFEMA No. 20691-Butanol, 3-methyl-, 1-formateiso-Amyl FormateNSC 6530EINECS 203-769-2BRN 1739893
Weitere Namen anzeigen
AMYL FORMATEFEMA 2069ISOAMYLFORMIATIsomyl Formatelsoamyl formateIsopentylformiatisoamylmethanoateIsoamylFormate>
3-Methyl-1-butanol 1-formateUNII-50L53EN043AI3-15291NSC-653050L53EN043ISOAMYL FORMATE [MI]ISOAMYL FORMATE [FCC]ISOAMYL FORMATE [FHFI]
Datenbank-Bezeichner
- CAS
110-45-2- PubChem CID
- 8052
- DTXSID
DTXSID00861734- ChEBI
CHEBI:31726- UNII
- 50L53EN043
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,8
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 59,5
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (Isoamyl formate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.881-0.889
Flavoring AgentsEU Flavoring substances
Solubility
3.5 mg/mL at 25 °C
soluble in ethanol, most fixed oils and propylene glycol, slightly soluble in water, insoluble in glycerol
1ml in 40ml 60% ethanol (in ethanol)
Boiling Point
123.00 to 124.00 °C. @ 760.00 mm Hg
124 °C
Melting Point-93.5 °C
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
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264+P265, P271, P280, P303+P361+P353, P304+P340, P305+P351+P338, P319, P337+P317, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
This chemical does not meet GHS hazard criteria for 0.7% (11 of 1650) of reports.
Danger
H225 (96.6%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Gefahrenhinweise
Regulatory Information
Chemical: 1-Butanol, 3-methyl-, formate
Regulation (EC) No 1831/2003 (amended)
1-Butanol, 3-methyl-, formate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 1-Butanol, 3-methyl-, formate: Human health tier I assessment
Hazard Classes and Categories
Flam. Liq. 2 (96.6%)
Flammable liquid - category 2
Flammable liquids - Category 2
Flam. Liq. 2
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 1109 (AMYL FORMATES)
- hs_code
- 29151300
- RTECS-Nr.
- NT0185000
- risk_code
- 10-36/37
- Toxizität
- LD50 orally in rats: 9840 mg/kg, P. M. Jenner et al., Food Cosmet. Toxicol. 2, 327 (1964)
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information1-Butanol, 3-methyl-, 1-formate: ACTIVE
Anwendungen
BeschreibungIsoamyl formate has a fruity, characteristic odor suggestive of black currant and plum with a corresponding sweet taste. May be prepared by reacting concentrated H2S04 over a mixture of isoamyl alcohols and sodium formate.
OccurrenceReported found in apple, pineapple, strawberry, vinegar, Gruyere cheese, chicken fat, beer, cognac, rum, cider, port wine, tea, honey, avocado, plumcot, mango, quince and sea buckthorn (Hippophae rhamnoides L.)
VerwendenArtificial fruit syrups.
Darstellung
synthetischeBy reacting concentrated H2SO4 over a mixture of isoamyl alcohols and sodium formate.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
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