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Grundinformationen
- CAS
1487-49-6- Standard-SMILES
COC(=O)CC(C)O- InChIKey
LDLDJEAVRNAEBW-UHFFFAOYSA-N- Summenformel
- C5H10O3
- Durchschnittliche Molmasse
- 118,13 g/mol
- Monoisotopische Masse
- 118,06299418
Namen und Bezeichner
- Bevorzugter Name
- Methyl 3-hydroxybutyrate
- IUPAC
- methyl 3-hydroxybutanoate
- Lokaler Name
- Methyl-3-hydroxybutyrat
- Englischer Name
- methyl 3-hydroxybutyrate
- Summenformel
- C5H10O3
- Molmasse
- 118.13
Namen und Synonyme
Methyl 3-hydroxybutanoateMethyl 3-hydroxybutyrate1487-49-6Butanoic acid, 3-hydroxy-, methyl esterMethyl-3-hydroxybutyrateBUTYRIC ACID, 3-HYDROXY-, METHYL ESTEREINECS 216-068-13-hydroxybutyric acid methyl esterUNII-S36O46U3EAMethyl .beta.-hydroxybutyratemethyl (RS)-3-hydroxybutyrateS36O46U3EA
Weitere Namen anzeigen
3-hydroxybutanoate3-Hydroxybutyric acid methyl3-Hydroxybutanoic acid methyl2-Methyl-3-hydroxybutanoic acid(RS)- Methyl-3-hydroxybutanoateMethyl 3-hydroxybutyrate >=95.0% (GC)Butanoic acid,3-hydroxy-, methyl ester
formyl 3-hydroxy-butanoateCH3CH(OH)CH2C(O)OCH3LDLDJEAVRNAEBW-UHFFFAOYSA-DTXSID70862677.beta.-Hydroxybutyric acid, methyl esterRefChem:157489Methyl beta-hydroxybutyrateDTXCID70811408
Datenbank-Bezeichner
- CAS
1487-49-6- PubChem CID
- 15146
- DTXSID
DTXSID70862677- ChEBI
CHEBI:173462- UNII
- S36O46U3EA
- EC Number
- 216-068-1
- Nikkaji
- J40.571J
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- -0,2
- Polarare Oberfläche (TPSA)
- 46,5 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 79
Experimentelle und physikochemische Eigenschaften
Density1.053-1.061 (20 °C)
Solubility
Practically insoluble or insoluble in water
Soluble (in ethanol)
Boiling Point
158.00 to 160.00 °C. @ 760.00 mm Hg
158-160 °C
Refractive Index1.417-1.425
Physical DescriptionColourless clear liquid; Mild apple like aroma
Kovats Retention Index
864；820；826
882.5；858；859
1475；1461；1465；1478；1475；1459；1460；1460；1460；1445；1484；1454；1460；1468；1475；1454；1466；1467；1460
Physikochemische Eigenschaften
- Schmelzpunkt
- 173 · 173-177 °C
- Siedepunkt
- 160.67 °C · 160.67°C (rough estimate)
- Dichte
- 1.0889 · 1.0889 (rough estimate)
- Brechungsindex
- 1.4056 · 1.4056 (estimate)
- FEMA
- 4450 · 4450 | METHYL 3-HYDROXYBUTYRATE
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- pka
- 13.95 · 13.95±0.20(Predicted)
- Aggregatzustand
- Oil
- Farbe
- Colourless
- Geruch (Odor)
- 100 % · at 100.00 %. mild fruity green apple winey
- Geruchsart
- apple
- Biologische Quelle
- synthetic
- JECFA Number
- 1947 · 1947
- Major Application
- flavors and fragrances
- InChI
- InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3
- InChIKey
- LDLDJEAVRNAEBW-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)CC(O)C
- LogP
- -0.55 · -0.55
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
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Sicherheitsdaten
- wgk
- WGK 3
- RTECS-Nr.
- ET4700000
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm；Extracellular；Membrane
Verwendung und Herstellung
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
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