4-(diethylamino)butan-2-one

• ChemBase ID: 28170
• Molecular Formular: C8H17NO
• Molecular Mass: 143.22668
• Monoisotopic Mass: 143.13101417
• SMILES: C(C(=O)C)CN(CC)CC
• Canonical SMILES: CCN(CCC(=O)C)CC
• InChI: InChI=1S/C8H17NO/c1-4-9(5-2)7-6-8(3)10/h4-7H2,1-3H3
• InChIKey: XLEOCTUCGZANAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylamino)butan-2-one
• IUPAC Traditional name: 2-butanone, 4-diethylamino-
• Synonyms: 4-Diethylamino-2-butanone; 1-Diethylamino-3-butanone; 1-DIETHYLAMINO-3-BUTANONE; 4-(Diethylamino)butan-2-one; 4-二乙基氨-2-丁酮; 1-二乙基氨-3-丁酮

Database IDs

• CAS Number: 3299-38-5
• EC Number: 221-970-3
• MDL Number: MFCD00009056
• PubChem SID: 24847697; 160991477
• PubChem CID: 18694

CALCULATED PROPERTIES

• Acid pKa: 18.328915
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.293743
• LogD (pH = 7.4): -0.74291676
• Log P: 0.94840693
• Molar Refractivity: 43.8204 cm^3
• Polarizability: 17.06628 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76-78 °C/16 mmHg(lit.)
• Flash Point: 109.4 °F; 43 °C
• Density: 0.86 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.433(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: EL7525000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• TSCA Listed: false
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: 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 1224 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: (C2H5)2NCH2CH2COCH3

DETAILS

MP Biomedicals - 05208943

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 126063

Packaging
25 g in glass bottle