Ethyl-3-hydroxybutyrat
Ethyl 3-Hydroxybutyrate
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Grundinformationen
- CAS
35608-64-1- Standard-SMILES
CCOC(=O)CC(C)O- InChIKey
OMSUIQOIVADKIM-UHFFFAOYSA-N- Summenformel
- C6H12O3
- Durchschnittliche Molmasse
- 132,16 g/mol
- Monoisotopische Masse
- 132,07864424
Überblick
Ethyl 3-hydroxybutyrate is a clear colorless liquid. (NTP, 1992)
Namen und Bezeichner
- Bevorzugter Name
- Ethyl 3-Hydroxybutyrate
- IUPAC
- ethyl 3-hydroxybutanoate
- Lokaler Name
- Ethyl-3-hydroxybutyrat
- Englischer Name
- Ethyl 3-hydroxybutyrate
- Summenformel
- C6H12O3
- Molmasse
- 132.16
Namen und Synonyme
Ethyl 3-hydroxybutyrateEthyl 3-hydroxybutanoate5405-41-4Ethyl beta-hydroxybutyrateButanoic acid, 3-hydroxy-, ethyl esterEthyl dl-3-hydroxybutyrateFEMA No. 3428Butyric acid, 3-hydroxy-, ethyl esterEthyl (1)-3-hydroxybutyrateDTXSID60253053-hydroxybutyric acid ethyl esterNSC-8115
Weitere Namen anzeigen
3-hydroxybutyrateETHOXIFF3-Hydroxy-butanoic acid ethyl esterButanoicacid,3-hydroxy-,ethylesterFEMA 3428Ethyl 3-hydroxybutyrCH3CH(OH)CH2C(O)OC2H5
NSC-4291652008C87PVDTXCID105305CHEBI:876853-hydroxybutanoic acid ethyl esterRefChem:138698226-456-2252-642-8
Datenbank-Bezeichner
- CAS
35608-64-1、5405-41-4、56816-01-4- PubChem CID
- 62572
- DTXSID
DTXSID6025305- ChEBI
CHEBI:87685- UNII
- 52008C87PV
- EC Number
- 226-456-2、252-642-8
- Nikkaji
- J140.266H
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 0,2
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 90,3
Experimentelle und physikochemische Eigenschaften
FragrancesFragrance Ingredient (Ethyl 3-hydroxybutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
1.017 (NTP, 1992) - Denser than water; will sink
1.010-1.017
Flavoring AgentsEU Flavoring substances
Solubility
greater than or equal to 100 mg/mL at 73 °F (NTP, 1992)
100 g in 100 ml water at 23�C
(in ethanol)
Flash Point148 °F (NTP, 1992)
Boiling Point
338 °F at 760 mmHg (NTP, 1992)
170.00 to 175.00 °C. @ 760.00 mm Hg
170 °C; 67 °C (4 mm Hg)
Refractive Index1.416-1.424
Physical Description
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 4% (66 of 1638) of reports.
Warning
H226 (96%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1638 reports by companies from 3 notifications to the ECHA C&L Inventory.
Warning
Gefahrenhinweise
Regulatory Information
Chemical: Butanoic acid, 3-hydroxy-, ethyl ester
Butanoic acid, 3-hydroxy-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
DOT LabelCombustible Liquid
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsSYMPTOMS: This compound may cause irritation.
Reactive GroupAlcohols and Polyols
EPA Safer ChemicalChemical: Butanoic acid, 3-hydroxy-, ethyl ester
Reactivity ProfileETHYL 3-HYDROXYBUTYRATE is incompatible with strong oxidizing agents and strong bases. (NTP, 1992)
Air and Water ReactionsWater soluble.
Hazard Classes and Categories
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
Use Classification
EPA Safer Chemical Functional Use Classes -> Solvents
Safer Chemical Classes -> Green half-circle - The chemical is expected to be of low concern
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationButanoic acid, 3-hydroxy-, ethyl ester: ACTIVE
Anwendungen
OccurrenceReported found in passion fruit, rum, sherry, wine, orange juice, guava, pineapple, tea, mango, wood apple, mountain papaya, naranjilla fruit, quince and hog plum (Spondias mombins L.)
VerwendenEthyl 3-hydroxybutyrate is a fragrance found in wine and Tribolium castaneum. It is a reagent used to synthesize α-azido carboxylic acids. It is also used in Palladium mediated spiroketal synthesis.
Darstellung
synthetischeEthyl 3-hydroxybutyrate is synthesized by catalytic hydrogenation of ethyl acetoacetate.
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