3,3-dimethylbutanal

• ChemBase ID: 70394
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: C(=O)CC(C)(C)C
• Canonical SMILES: O=CCC(C)(C)C
• InChI: InChI=1S/C6H12O/c1-6(2,3)4-5-7/h5H,4H2,1-3H3
• InChIKey: LTNUSYNQZJZUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylbutanal
• IUPAC Traditional name: 3,3-dimethylbutanal
• Synonyms: 3,3-Dimethylbutanal; 3,3-Dimethylbutanal; tert-Butylacetaldehyde; 3,3-Dimethylbutyraldehyde; 3,3-DiMethylbutyraldehyde; 叔丁基乙醛; 3,3-二甲基丁醛

Database IDs

• CAS Number: 2987-16-8
• EC Number: 221-054-3
• MDL Number: MFCD00042807
• Beilstein Number: 1735829
• PubChem SID: 24862120; 162036113; 24864761
• PubChem CID: 76335

CALCULATED PROPERTIES

• Acid pKa: 19.086582
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3502088
• LogD (pH = 7.4): 1.3502088
• Log P: 1.3502088
• Molar Refractivity: 29.9699 cm^3
• Polarizability: 11.85328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-106 °C(lit.)
• Flash Point: 13 °C; 55.4 °F
• Density: 0.798 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.397; n20/D 1.397(lit.)
• Hydrophobicity(logP): 1.632

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1989
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37/38
• Safety Statements: 16-23
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H319-H335
• GHS Precautionary statements: P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1989 3/PG 2

Product Information

• Purity: ≥95.0% (GC); 95%; 95+%; 97%
• Grade: purum
• Linear Formula: (CH3)3CCH2CHO

DETAILS

Sigma Aldrich - 359904

Application
Used in a study of an L-Proline-catalyzed synthesis of chiral dihyropyridazines from aldehydes.1
Packaging
1, 5, 25 mL in ampule

Sigma Aldrich - 39855

Other Notes
Interesting intermediate e.g. for the synthesis of 3-tert-butylpyridine1