HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,3-Dimethylbutyraldehyd
3,3-DIMETHYLBUTANAL · 3,3-DIMETHYLBUTYRALDEHYDE · Auger bromide · TERT-BUTYLACETALDEHYDE · Butanal, 3,3-dimethyl- · 3,3Dimethylbutyaldehyde · 3,3-Dimethylbutan-1-one · 3,3-Dimethylbutyraldehyde>3,3-Dimethylbutyraldehyde 95%
Identifikatoren & physikalische Daten
| CAS No. | 2987-16-8 |
|---|---|
| Summenformel | C6H12O |
| Durchschnittliche Molmasse | 100,16 g/mol |
| Monoisotopische Masse | 100,088815 g/mol |
| SMILES | CC(C)(C)CC=O |
| InChIKey | LTNUSYNQZJZUSY-UHFFFAOYSA-N |
| PubChem CID | 76335 |
| EC No. | 221-054-3 |
| DTXSID | DTXSID60183984 |
| Lokaler Name | 3,3-Dimethylbutyraldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 59,1 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | -72.5°C (estimate) |
| Siedepunkt | 104-106 °C (lit.) |
| Dichte | 0.798 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.397(lit.) |
| Flammpunkt | 51 °F |
| Lagerbedingungen | Inert atmosphere,Store in freezer, under -20°C |
| Löslichkeit | Chloroform (Slightly), Ethyl Acetate (Slightly) |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless |
| BRN | 1735829 |
| Stabilität | Air Sensitive (Oxidize) |
| InChI | 1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3 |
| InChIKey | LTNUSYNQZJZUSY-UHFFFAOYSA-N |
| SMILES | CC(C)(C)CC=O |
| CAS Datenbank | 2987-16-8(CAS DataBase Reference) |
| NIST chemische Informationen | 3,3-Dimethylbutyraldehyde(2987-16-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 55 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 2 (100%) |
| F | 10-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 1989 3/PG 2 |
| Zollcode | 29121900 |
| R-Sätze (R) | 11-36/37/38 |
| Gefahrensymbole | F,Xi |
| Sicherheitshinweise (S) | 16-23 |
| Gefahrenklasse | 3.1Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | II |
| Lagerklasse | 3 - Flammable liquids |
Herstellung & Synthese
synthetische
3,3-dimethylbutanal is prepared from 3,3-dimethylbutanol obtained by reduction of the corresponding carboxylic acid or 1,2-epoxy-3,3-dimethylbutane, or by hydrolysis of 1-halo-3,3-dimethylbutane.