2-propylpentanoyl chloride

• ChemBase ID: 91239
• Molecular Formular: C8H15ClO
• Molecular Mass: 162.6571
• Monoisotopic Mass: 162.08114278
• SMILES: O=C(C(CCC)CCC)Cl
• Canonical SMILES: CCCC(C(=O)Cl)CCC
• InChI: InChI=1S/C8H15ClO/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3
• InChIKey: PITHYUDHKJKJNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-propylpentanoyl chloride
• IUPAC Traditional name: 2-propylpentanoyl chloride
• Synonyms: 2-Propylvaleryl chloride; 2,2-Di-n-propylacetyl chloride; 2-Propylpentanoyl chloride; Heptane-4-carbonyl chloride; 2-n-Propylpentanoyl chloride; 2,2-Di-n-propylacetyl chloride; 2,2-二-正丙基乙酰基氯

Database IDs

• CAS Number: 2936-08-5
• EC Number: 220-914-5
• MDL Number: MFCD00051446
• Beilstein Number: 1098856
• PubChem SID: 162077943
• PubChem CID: 76240

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3317807
• LogD (pH = 7.4): 3.3317807
• Log P: 3.3317807
• Molar Refractivity: 44.1076 cm^3
• Polarizability: 17.397745 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 68-70°C/10mm
• Density: 0.950

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under dry inert gas; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%