Methyl-3-hydroxypivalat

Methyl 3-hydroxypivalate

HCID 84152CAS 14002-80-3

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Grundinformationen

Standard-SMILES: COC(=O)C(C)(C)CO
InChIKey: KJRFTNVYOAGTHK-UHFFFAOYSA-N
Summenformel: C6H12O3
Durchschnittliche Molmasse: 132,16 g/mol
Monoisotopische Masse: 132,07864424

Namen und Bezeichner

Bevorzugter Name: Methyl 3-hydroxypivalate
IUPAC: methyl 3-hydroxy-2,2-dimethylpropanoate
Lokaler Name: Methyl-3-hydroxypivalat
Englischer Name: Hydroxypivalic acid methyl ester
Summenformel: C6H12O3
Molmasse: 132.16

Namen und Synonyme

14002-80-3Methyl 3-hydroxy-2,2-dimethylpropanoateMethyl 3-hydroxypivalatePropanoic acid, 3-hydroxy-2,2-dimethyl-, methyl ester3-hydroxy-2,2-dimethylpropionic acid methyl esterDKS6ZV8KFWEINECS 237-805-3AI3-28360DTXSID301612143-HYDROXY-2,2-DIMETHYLPROPANOIC ACID METHYL ESTERRefChem:815517DTXCID0083705

Weitere Namen anzeigen

MethylHydroxypivalate>Hydroxypivalic acid methyl esterHYDROXY PIVALIC ACID METHYL ESTERSMethyl 2,2-dimethyl-3-hydroxypropanoate

237-805-3Hydroxypivalic Acid Methyl EsterMethyl 2,2-dimethyl-3-hydroxypropionateMethyl HydroxypivalateMFCD00009707Methyl 3-hydroxy-2,2-dimethyl-propanoate2,2-Dimethyl-3-hydroxypropionic Acid Methyl EsterMethyl-2.2-dimethyl-3-hydroxy-propionate

Datenbank-Bezeichner

CAS: 14002-80-3
PubChem CID: 84152
DTXSID: DTXSID30161214
UNII: DKS6ZV8KFW
EC Number: 237-805-3
Nikkaji: J39.929I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,3
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 3
Schwere Atome: 9
Formalladung: 0
Komplexität: 107

Physikochemische Eigenschaften

Schmelzpunkt: -16 °C · -16 °C
Siedepunkt: 177 · 177-178 °C740 mm Hg(lit.)
Dichte: 1.036 g/mL · 1.036 g/mL at 25 °C(lit.)
Brechungsindex: 20 · n20/D 1.428(lit.)
Flammpunkt: 169 °F · 169 °F
storage temp.: Sealed in dry,Room Temperature
Wasserlöslichkeit: Soluble in water
Aggregatzustand: Liquid
pka: 14.21 · 14.21±0.10(Predicted)
Farbe: Clear colorless
InChI: InChI=1S/C6H12O3/c1-6(2,4-7)5(8)9-3/h7H,4H2,1-3H3
InChIKey: KJRFTNVYOAGTHK-UHFFFAOYSA-N
SMILES: C(OC)(=O)C(C)(C)CO

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 25% (1 of 4) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/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)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.