2-ethylbutanoyl chloride

• ChemBase ID: 140258
• Molecular Formular: C6H11ClO
• Molecular Mass: 134.60394
• Monoisotopic Mass: 134.04984265
• SMILES: CCC(CC)C(=O)Cl
• Canonical SMILES: CCC(C(=O)Cl)CC
• InChI: InChI=1S/C6H11ClO/c1-3-5(4-2)6(7)8/h5H,3-4H2,1-2H3
• InChIKey: SMUKODJVMQOSAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylbutanoyl chloride
• IUPAC Traditional name: butanoyl chloride, 2-ethyl-
• Synonyms: 2-Ethylbutyryl chloride; 2-乙基丁酰氯

Database IDs

• CAS Number: 2736-40-5
• EC Number: 220-359-9
• MDL Number: MFCD00018812
• PubChem SID: 162234502; 24849678
• PubChem CID: 75954

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4426434
• LogD (pH = 7.4): 2.4426434
• Log P: 2.4426434
• Molar Refractivity: 34.9056 cm^3
• Polarizability: 13.728812 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137-139 °C(lit.); 137-139°C
• Flash Point: 33°C(91°F); 35 °C; 95 °F
• Density: 0.980; 0.982 g/mL at 25 °C(lit.)
• Refractive Index: 1.4250; n20/D 1.425(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2920; UN3094
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-34
• Safety Statements: 16-26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314; H314-H318-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2920 8/PG 2

Product Information

• Purity: 97%; 99%
• Linear Formula: (C2H5)2CHC(O)Cl

DETAILS

Sigma Aldrich - 157430

Packaging
5, 25 mL in glass bottle