Grundinformationen
- 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 Struktureigenschaften
- 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
Ethyl 3-hydroxybutyrate is a clear colorless liquid. (NTP, 1992)
colourless viscous liquid with fruity grape green odour
Physikochemische Eigenschaften
- Siedepunkt
- 170 °C · 170 °C (lit.)
- Dichte
- 1.017 g/mL · 1.017 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.42(lit.)
- FEMA
- 3428 · 3428 | ETHYL 3-HYDROXYBUTYRATE
- Flammpunkt
- 148 °F · 148 °F
- storage temp.
- 2 · Sealed in dry,2-8°C
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 14.45 · 14.45±0.20(Predicted)
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless
- Geruch (Odor)
- 100 % · at 100.00 %. fruity green grape tropical apple skin
- Geruchsart
- fruity
- Biologische Quelle
- synthetic
- JECFA Number
- 594 · 594
- BRN
- 1446190 · 1446190
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C6H12O3/c1-3-9-6(8)4-5(2)7/h5,7H,3-4H2,1-2H3
- InChIKey
- OMSUIQOIVADKIM-UHFFFAOYSA-N
- SMILES
- CCOC(=O)CC(C)O
- LogP
- -0.02 · -0.02
- CAS Datenbank
- 5405 · 5405-41-4(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · Butanoic acid, 3-hydroxy-, ethyl ester(5405-41-4)
- EPA chemische Informationen
- 3 · Ethyl 3-hydroxybutyrate (5405-41-4)
Sicherheit und Regulatorisches
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
Flam. Liq. 3 (96%)
Flammable liquids - Category 4
Sicherheit und Schutzausrüstung
Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you should spill this chemical, use absorbent paper to pick up all liquid spill material. Seal the absorbent paper, as well as any of your clothing which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Wash any surfaces you may have contaminated with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Personal Protective Equipment (PPE)
RECOMMENDED RESPIRATOR: Where the neat test chemical is weighed and diluted, wear a NIOSH-approved half face respirator equipped with an organic vapor/acid gas cartridge (specific for organic vapors, HCl, acid gas and SO2) with a dust/mist filter. (NTP, 1992)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 2394
- hs_code
- 29181980
- safety_code
- 23-24/25
- hazard_class
- CBL
- Speicherklasse
- 10 - Combustible liquids
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.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Anbieter5 Anbieter
苏州市森菲达化工有限公司18796480002 18796480002 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
厦门盈融达化工有限公司+86-0592-6210733 · [email protected]
Dideu Industries Group Limited+8617392712697 · [email protected]
Ergänzende Hinweise
DefinitionChEBI: Ethyl 3-hydroxybutyrate is the fatty acid ethyl ester of 3-hydroxybutyric acid. It has a role as a metabolite. It derives from a 3-hydroxybutyric acid.
Zugehörige Reaktionen
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