(E)-N-(butan-2-ylidene)hydroxylamine

• ChemBase ID: 110373
• Molecular Formular: C4H9NO
• Molecular Mass: 87.12036
• Monoisotopic Mass: 87.06841391
• SMILES: CC/C(=N/O)/C
• Canonical SMILES: C/C(=N\O)/CC
• InChI: InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3
• InChIKey: WHIVNJATOVLWBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(butan-2-ylidene)hydroxylamine; N-(butan-2-ylidene)hydroxylamine
• IUPAC Traditional name: 2-butanone oxime
• Synonyms: Ethyl methyl ketoxime; ETHYLMETHYLKETOXIME; Methyl ethyl ketoxime; 2-Butanone oxime; 2-丁酮 肟; 甲乙酮肟; 2-丁酮肟

Database IDs

• CAS Number: 96-29-7
• EC Number: 202-496-6
• MDL Number: MFCD00013935
• Beilstein Number: 1698241
• PubChem SID: 24860083; 162095893
• PubChem CID: 5324275

CALCULATED PROPERTIES

• Acid pKa: 11.656716
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81394786
• LogD (pH = 7.4): 0.81624043
• Log P: 0.81629544
• Molar Refractivity: 24.6434 cm^3
• Polarizability: 9.519445 Å^3
• Polar Surface Area: 32.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -30°C; -30°C
• Boiling Point: 152-153^0; 59-60 °C/15 mmHg(lit.)
• Flash Point: 140 °F; 60 °C; 62°C(144°F)
• Density: 0.921; 0.9232 g/ml; 0.924 g/mL at 25 °C(lit.)
• Refractive Index: 1.4430; n20/D 1.442(lit.)
• Vapor Pressure: <8 mmHg ( 20 °C)
• Vapor Density: 3 (vs air)

Safety Information

• RTECS: EL9275000
• European Hazard Symbols: X; Irritant (Xi); Harmful (Xn)
• UN Number: 1993; UN1993
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 21-40-41-43; R:36-43
• Safety Statements: 13-23-26-36/37/39; 13-23b-26-36/37/39; S:23-24
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H312-H317-H318-H351; H311-H317-H318-H351-H227
• GHS Precautionary statements: P210-P305+P351+P338-P361-P302+P352-P405-P501A; P280-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 1993 3/PG 3

Product Information

• Purity: 99%
• Linear Formula: C2H5C(=NOH)CH3

DETAILS

MP Biomedicals - 05214725

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 332828

Packaging
1 L in glass bottle
25 mL in glass bottle