Methyl-(R)-(-)-3-hydroxybutyrat

Methyl 3-hydroxybutyrate, (R)-

HCID 2724279

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Grundinformationen

CAS: 3976-69-0
Standard-SMILES: COC(=O)C[C@@H](C)O
InChIKey: LDLDJEAVRNAEBW-SCSAIBSYSA-N
Summenformel: C5H10O3
Durchschnittliche Molmasse: 118,13 g/mol
Monoisotopische Masse: 118,06299418

Namen und Bezeichner

Bevorzugter Name: Methyl 3-hydroxybutyrate, (R)-
IUPAC: methyl (3R)-3-hydroxybutanoate
Lokaler Name: Methyl-(R)-(-)-3-hydroxybutyrat
Englischer Name: Methyl (R)-(-)-3-hydroxybutyrate
Summenformel: C5H10O3
Molmasse: 118.13

Namen und Synonyme

3976-69-0Methyl (R)-(-)-3-hydroxybutyrateMethyl (R)-3-hydroxybutanoateMethyl 3-hydroxybutyrate, (-)-Butanoic acid, 3-hydroxy-, methyl ester, (3R)-Methyl 3-hydroxybutyrate, (R)-EINECS 223-610-0Butanoic acid, 3-hydroxy-, methyl ester, (R)-CL06316S38METHYL (-)-3-HYDROXYBUTANOATEFEMA NO. 4450, (-)-Methyl (-)-3-hydroxybutyrate

Weitere Namen anzeigen

METHYL 3-HYDROXYBUTANOATEMethyl-3-hydroxybutyrateMETHYL (R)-3-HYDROXYBUTYRATEMethyl (R)-(-)-3-hydR-hydroxy butyl etheratemethyl R-3-hydroxybutanoateMETHYL 3-(R)-HYDROXYBUTYRATEMethyl (3R)-hydroxybutanoateMethyl (R)-(-)-3-hydroxybutyraMETHYL D-(R)-3-HYDROXYBUTYRATE

METHYL 3R-HYDROXYBUTYRATE(3R)-3-HYDROXYBUTANOIC ACID METHYL ESTER(-)-(3R)-3-HYDROXYBUTANOIC ACID METHYL ESTERBUTYRIC ACID, 3-HYDROXY-, METHYL ESTER, D-(-)-RefChem:815510223-610-0(R)-Methyl 3-Hydroxybutanoatemethyl (3R)-3-hydroxybutanoate

Datenbank-Bezeichner

CAS: 3976-69-0
PubChem CID: 2724279
DTXSID: DTXSID201351446
UNII: CL06316S38
EC Number: 223-610-0
Nikkaji: J57.251I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,2
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 8
Formalladung: 0
Komplexität: 79,7

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesOptical coefficient

Physikochemische Eigenschaften

Siedepunkt: 56 · 56-58 °C/11 mmHg (lit.)
Dichte: 1.055 g/mL · 1.055 g/mL at 20 °C (lit.)
Brechungsindex: 20 · n20/D 1.421(lit.)
Flammpunkt: 161 °F · 161 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 13.95 · 13.95±0.20(Predicted)
Aggregatzustand: Oil
Farbe: Colourless
Wasserlöslichkeit: Slightly soluble in water.
BRN: 3648161 · 3648161
InChI: InChI=1S/C5H10O3/c1-4(6)3-5(7)8-2/h4,6H,3H2,1-2H3/t4-/m1/s1
InChIKey: LDLDJEAVRNAEBW-SCSAIBSYSA-N
SMILES: C(OC)(=O)C[C@H](O)C
LogP: -0.412 · -0.412 (est)
CAS Datenbank: 3976 · 3976-69-0(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.

Danger

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.