3-methylbutanoyl chloride

• ChemBase ID: 123383
• Molecular Formular: C5H9ClO
• Molecular Mass: 120.57736
• Monoisotopic Mass: 120.03419259
• SMILES: C(=O)(CC(C)C)Cl
• Canonical SMILES: CC(CC(=O)Cl)C
• InChI: InChI=1S/C5H9ClO/c1-4(2)3-5(6)7/h4H,3H2,1-2H3
• InChIKey: ISULZYQDGYXDFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutanoyl chloride
• IUPAC Traditional name: butanoyl chloride, 3-methyl-
• Synonyms: 3-methylbutanoyl chloride; Isopentanoyl chloride; 3-Methylbutyryl chloride; Isovaleryl chloride; 3-甲基丁酰氯; 异戊酰氯

Database IDs

• CAS Number: 108-12-3
• EC Number: 203-552-0; 203-552-2
• MDL Number: MFCD00000738
• Beilstein Number: 741910
• Merck Index: 145232
• PubChem SID: 24849677; 162217736
• PubChem CID: 66054

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7421075
• LogD (pH = 7.4): 1.7421075
• Log P: 1.7421075
• Molar Refractivity: 30.2787 cm^3
• Polarizability: 11.898783 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115-117 °C(lit.); 115-117°C
• Flash Point: 27°C(80°F); 31 °C; 87.8 °F
• Density: 0.989; 0.989 g/mL at 25 °C(lit.)
• Refractive Index: 1.4160; n20/D 1.416(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 2502; UN2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-20-34-37; 10-34
• Safety Statements: 20-23-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314-H331; H314-H318-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-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 2502 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: (CH3)2CHCH2COCl

DETAILS

Sigma Aldrich - 157422

Packaging
25, 100, 500 g in glass bottle