tetrabutylazanium 5-oxopenta-1,3-dien-1-olate

• ChemBase ID: 152761
• Molecular Formular: C21H41NO2
• Molecular Mass: 339.55574
• Monoisotopic Mass: 339.31372956
• SMILES: CCCC[N+](CCCC)(CCCC)CCCC.C(=C\C=O)/C=C/[O-]
• Canonical SMILES: CCCC[N+](CCCC)(CCCC)CCCC.[O-]/C=C/C=C/C=O
• InChI: InChI=1S/C16H36N.C5H6O2/c1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;6-4-2-1-3-5-7/h5-16H2,1-4H3;1-6H/q+1;/p-1
• InChIKey: RMNKCONQTSFEKC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrabutylazanium 5-oxopenta-1,3-dien-1-olate
• IUPAC Traditional name: tetrabutylammonium 5-oxopenta-1,3-dien-1-olate
• Synonyms: 2-Pentenedial tetrabutylammonium salt; 5-Hydroxy-2,4-pentadienal tetrabutylammonium salt; Glutaconaldehyde tetrabutylammonium salt; Tetrabutylammonium glutaconaldehyde enolate hydrate; 2-戊烯二醛 四丁基铵盐; 5-羟基-2,4-戊二烯醛 四丁基铵盐; 戊烯二醛 四丁基铵盐; 戊烯二醛烯醇四丁基铵 水合物

Database IDs

• CAS Number: 85006-05-9(anhydrous)
• MDL Number: MFCD18909672
• PubChem SID: 24872839; 162246904
• PubChem CID: 16213621

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.3234289
• LogD (pH = 7.4): 1.3234289
• Log P: 1.3234289
• Molar Refractivity: 91.3961 cm^3
• Polarizability: 31.734425 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-110 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (T)
• Linear Formula: [CH3CH2CH2CH2)4N(OCH=CHCH=CHCHO) · xH2O

DETAILS

Sigma Aldrich - 49350

Other Notes
The glutaconaldehyde anion serves as an interesting intermediate for the synthesis of various heterocyclic compounds1
Packaging
5 g in glass bottle