3-methylpentanoyl chloride

• ChemBase ID: 297491
• Molecular Formular: C6H11ClO
• Molecular Mass: 134.60394
• Monoisotopic Mass: 134.04984265
• SMILES: CCC(C)CC(=O)Cl
• Canonical SMILES: CC(CC)CC(=O)Cl
• InChI: InChI=1S/C6H11ClO/c1-3-5(2)4-6(7)8/h5H,3-4H2,1-2H3
• InChIKey: OGMHLZVDKIJTMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylpentanoyl chloride
• IUPAC Traditional name: 3-methylpentanoyl chloride
• Synonyms: 3-Methylpentanoyl chloride; 3-Methylvaleryl chloride; 3-甲基戊酰氯

Database IDs

• CAS Number: 51116-72-4
• MDL Number: MFCD00039315
• PubChem SID: 180683022
• PubChem CID: 12648279

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1866763
• LogD (pH = 7.4): 2.1866763
• Log P: 2.1866763
• Molar Refractivity: 34.8797 cm^3
• Polarizability: 13.72853 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4260

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2920
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 10-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05
• GHS Hazard statements: H314-H318-H226
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 97%