1-chloro-5-methylhexane

• ChemBase ID: 295583
• Molecular Formular: C7H15Cl
• Molecular Mass: 134.647
• Monoisotopic Mass: 134.08622816
• SMILES: CC(C)CCCCCl
• Canonical SMILES: ClCCCCC(C)C
• InChI: InChI=1S/C7H15Cl/c1-7(2)5-3-4-6-8/h7H,3-6H2,1-2H3
• InChIKey: YESHSLGUAPTMLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-5-methylhexane
• IUPAC Traditional name: 1-chloro-5-methylhexane
• Synonyms: Isoheptyl chloride; 1-Chloro-5-methylhexane; 1-Chloro-5-Methylhexane; 1-氯-5-甲基己烷

Database IDs

• CAS Number: 33240-56-1
• MDL Number: MFCD00798584
• PubChem SID: 180681114
• PubChem CID: 118419

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3360703
• LogD (pH = 7.4): 3.3360703
• Log P: 3.3360703
• Molar Refractivity: 38.9365 cm^3
• Polarizability: 15.43579 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 38°C(100°F)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 97%; 98%