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Grundinformationen
- CAS
53562-86-0- Standard-SMILES
COC(=O)C[C@H](C)O- InChIKey
LDLDJEAVRNAEBW-BYPYZUCNSA-N- Summenformel
- C5H10O3
- Durchschnittliche Molmasse
- 118,13 g/mol
- Monoisotopische Masse
- 118,06299418
Namen und Bezeichner
- Bevorzugter Name
- Methyl 3-hydroxybutyrate, (S)-
- IUPAC
- methyl (3S)-3-hydroxybutanoate
- Lokaler Name
- Methyl-(S)-3-hydroxybutyrat
- Englischer Name
- Methyl (S)-(+)-3-hydroxybutyrate
- Summenformel
- C5H10O3
- Molmasse
- 118.13
Namen und Synonyme
53562-86-0(S)-methyl 3-hydroxybutanoate(S)-3-HYDROXYBUTANOIC ACID METHYL ESTERMethyl (S)-3-hydroxybutyrate(+)-(3S)-3-Hydroxybutanoic acid methyl esterMethyl 3-hydroxybutyrate, (+)-Butanoic acid, 3-hydroxy-, methyl ester, (3S)-(3S)-3-HYDROXYBUTANOIC ACID METHYL ESTERG10281A5AHEINECS 258-628-8(S)-3-hydroxybutyric acid methyl esterButanoic acid, 3-hydroxy-, methyl ester, (S)-
Weitere Namen anzeigen
(S)-Methyl (S)-3-HydroxybutyricMethyl (S)-(+)-3-hydmethyl S-3-hydroxybutanoateMethyl (S)-(+)-3-hydroxybutyraMETHYL L-(S)-3-HYDROXYBUTYRATE(S)-(+)-METHYL 3-HYDROXYBUTYRATE
METHYL 3-HYDROXYBUTYRATE, (S)-FEMA NO. 4450, (+)-RefChem:815511Methyl (+)-3-hydroxybutanoate258-628-8Methyl (S)-(+)-3-hydroxybutyratemethyl (3S)-3-hydroxybutanoateMFCD00064461
Datenbank-Bezeichner
- CAS
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
Physikochemische Eigenschaften
- Siedepunkt
- 63 °C10 · 63 °C10 mm Hg(lit.)
- Dichte
- 1.071 g/mL · 1.071 g/mL at 25 °C(lit.)
- Brechungsindex
- 20 · n20/D 1.422
- Flammpunkt
- 161 °F · 161 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Aggregatzustand
- Liquid
- pka
- 13.95 · 13.95±0.20(Predicted)
- Farbe
- Clear colorless
- Geruch (Odor)
- fruity
- Wasserlöslichkeit
- Miscible with alcohol. Immiscible with water.
- BRN
- 1720583 · 1720583
- InChI
- 1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m0/s1
- InChIKey
- LDLDJEAVRNAEBW-BYPYZUCNSA-N
- SMILES
- COC(=O)C[C@H](C)O
- LogP
- -0.551 · -0.551 (est)
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 14.3% (1 of 7) of reports.
Danger
H315 (85.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (71.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (14.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (14.3%): 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, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 7 reports by companies.；There are 3 notifications provided by 6 of 7 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (85.7%)；Eye Dam. 1 (71.4%)；Eye Irrit. 2A (14.3%)；STOT SE 3 (14.3%)
Sicherheitsdaten
- wgk
- 3
- ridadr
- UN3265
- hs_code
- 29181990
- risk_code
- 38-41
- safety_code
- 23-24/25
Chemie und Industrie
Anwendungen
VerwendenMethyl (S)-(+)-3-hydroxybutyrate serves as an optically active starting material used in organic synthesis. It is also used in the preparation of (-)-methyl elenolate.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
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北京华美互利生物化工010-56205725 · [email protected]
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