4-(diethylamino)but-2-yn-1-yl acetate

• ChemBase ID: 139487
• Molecular Formular: C10H17NO2
• Molecular Mass: 183.24748
• Monoisotopic Mass: 183.12592879
• SMILES: CCN(CC)CC#CCOC(=O)C
• Canonical SMILES: CCN(CC#CCOC(=O)C)CC
• InChI: InChI=1S/C10H17NO2/c1-4-11(5-2)8-6-7-9-13-10(3)12/h4-5,8-9H2,1-3H3
• InChIKey: AQEDWWHCJSXKHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylamino)but-2-yn-1-yl acetate
• IUPAC Traditional name: 4-(diethylamino)but-2-yn-1-yl acetate
• Synonyms: 1-Acetoxy-4-diethylamino-2-butyne; 4-(DiethylaMino)but-2-yn-1-yl acetate; 1-乙酸基-4-二乙胺基-2-丁炔

Database IDs

• CAS Number: 22396-77-6
• MDL Number: MFCD00190224
• PubChem SID: 24878667; 162233735
• PubChem CID: 2756256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.9395576
• LogD (pH = 7.4): -0.25409073
• Log P: 1.1286528
• Molar Refractivity: 53.4925 cm^3
• Polarizability: 20.341904 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 217-218 °C(lit.)
• Flash Point: 103 °C; 217.4 °F
• Density: 0.961 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4560(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: H3CCO2CH2C≡CCH2N(C2H5)2

DETAILS

Sigma Aldrich - 543160

Packaging
5 g in glass bottle