ethyl butanecarboximidate hydrochloride

• ChemBase ID: 152019
• Molecular Formular: C6H14ClNO
• Molecular Mass: 151.63446
• Monoisotopic Mass: 151.07639175
• SMILES: CCCC(=N)OCC.Cl
• Canonical SMILES: CCCC(=N)OCC.Cl
• InChI: InChI=1S/C6H13NO.ClH/c1-3-5-6(7)8-4-2;/h7H,3-5H2,1-2H3;1H
• InChIKey: YGBFFMMKLWVKGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl butanecarboximidate hydrochloride
• IUPAC Traditional name: ethyl butanecarboximidate hydrochloride
• Synonyms: Ethyl butanimidate hydrochloride; Ethyl butyrimidate hydrochloride; Ethyl butanimidate 盐酸盐; 丁酰亚氨酸乙酯 盐酸盐

Database IDs

• CAS Number: 2208-08-4
• MDL Number: MFCD01737439
• Beilstein Number: 3679641
• PubChem SID: 162246165; 24885455
• PubChem CID: 12235055

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5136664
• LogD (pH = 7.4): 1.0897659
• Log P: 1.4040556
• Molar Refractivity: 44.1302 cm^3
• Polarizability: 13.198689 Å^3
• Polar Surface Area: 33.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-79 °C

Safety Information

• RTECS: ET7250000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (AT)
• Linear Formula: CH3CH2CH2C(NH)OCH2CH3 · HCl

DETAILS

Sigma Aldrich - 67877

Packaging
100 g in poly bottle