3-Hydroxy-2,2-dimethylpropionaldehyd

3-Hydroxy-2,2-dimethylpropionaldehyde

HCID 11699CAS 31091-91-5

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Grundinformationen

Standard-SMILES: CC(C)(C=O)CO
InChIKey: JJMOMMLADQPZNY-UHFFFAOYSA-N
Summenformel: C5H10O2
Durchschnittliche Molmasse: 102,13 g/mol
Monoisotopische Masse: 102,06807956

Namen und Bezeichner

Bevorzugter Name: 3-Hydroxy-2,2-dimethylpropionaldehyde
IUPAC: 3-hydroxy-2,2-dimethylpropanal
Lokaler Name: 3-Hydroxy-2,2-dimethylpropionaldehyd
Englischer Name: 3-Hydroxy-2,2-dimethylpropanal
Summenformel: C5H10O2
Molmasse: 102.13

Namen und Synonyme

3-Hydroxy-2,2-dimethylpropanalHydroxypivaldehydeHydroxypivalaldehydePropanal, 3-hydroxy-2,2-dimethyl-2,2-Dimethyl-3-hydroxypropanal2-(Hyroxymethyl)-2-methylpropanalHSDB 5711UNII-6DK0IR9LLREINECS 209-895-42,2-Dimethyl-beta-hydroxypropionaldehydePropionaldehyde, 3-hydroxy-2,2-dimethyl-2-(Hydroxymethyl)isobutyraldehyde

Weitere Namen anzeigen

2,2-Dimethyl-3-hydroxypropionaldehydepentaaldol3-HydroxypivalaldehydepentaldolMainlydiscontinueddimerHydroxytrimethylacetaldehyde3-Hydroxy-2,2-dimethylpropal

3-HYDROXY-2,2-DIMETHYLPROPIONALDEHYDEPropanal, 2,2-dimethyl-3-hydroxy-DTXSID90272312-(HYDROXYMETHYL)-2-METHYLPROPANAL3-HYDROXY-2,2-DIMETHYLPROPIONALDEHYDE [HSDB]3HydroxypivalaldehydeRefChem:940912,2Dimethyl3hydroxypropanal

Datenbank-Bezeichner

CAS: 31091-91-5、597-31-9
PubChem CID: 11699
DTXSID: DTXSID9027231
UNII: 6DK0IR9LLR
EC Number: 209-895-4
Nikkaji: J24.168G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -0,1
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 7
Formalladung: 0
Komplexität: 66,5

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Aldehydes

Physical DescriptionLiquid; mp = 30-33 deg C; [MSDSonline]

Physikochemische Eigenschaften

Schmelzpunkt: 30 · 30-33 °C
Siedepunkt: 131.45 °C · 131.45°C (rough estimate)
Dichte: 0.9571 · 0.9571 (rough estimate)
Brechungsindex: 1.5 · 1.5000 (estimate)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Löslichkeit: Chloroform (Slightly), DMSO, Methanol (Slightly), Water (Slightly)
Aggregatzustand: Solid
pka: 14.25 · 14.25±0.10(Predicted)
Farbe: White to Off-White
InChI: InChI=1S/C5H10O2/c1-5(2,3-6)4-7/h3,7H,4H2,1-2H3
InChIKey: JJMOMMLADQPZNY-UHFFFAOYSA-N
SMILES: C(=O)C(C)(C)CO
NIST chemische Informationen: 2 · 2,2-Dimethyl-3-hydroxypropionaldehyde(597-31-9)
EPA chemische Informationen: 3 · Propanal, 3-hydroxy-2,2-dimethyl- (597-31-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Hazards SummaryCauses general anesthesia in lethal-dose studies of rats (oral and intraperitoneal routes); [RTECS] An eye irritant; [MSDSonline]

Hazard Classes and CategoriesEye Irrit. 2A (97.7%)

Toxikologische Informationen

Adverse EffectsNeurotoxin - Other CNS neurotoxin

Sicherheitsdaten

tsca: TSCA listed
hs_code: 2912490090
Giftige Stoffe Daten: 597-31-9(Hazardous Substances Data)

Chemie und Industrie

Verwendung und Herstellung

Uses · 2 Einträge

Used as a captive chemical intermediate; [HSDB]

CAPTIVE CHEM INT (POSSIBLY IN PRODN OF NEOPENTYL GLYCOL)

U.S. Exports · 2 Einträge

(1979) No Data

(1981) No Data

U.S. Imports · 2 Einträge

(1979) No Data

(1981) No Data

U.S. Production · 2 Einträge

(1977) AT LEAST 4.5X10+9 G (CAPTIVE PRODN)

(1981) No Data

Methods of ManufacturingALDOL CONDENSATION OF ISOBUTYRALDEHYDE WITH FORMALDEHYDE

General Manufacturing InformationPropanal, 3-hydroxy-2,2-dimethyl-: ACTIVE

Anwendungen

Verwenden3-Hydroxy-2,2-dimethylpropanal is used to prepare 4,1-benzoxazepines as squalene synthase inhibitors and their inhibition of cholesterol synthesis. It is also used to prepare chiral cyanohydrins.