3-ethyl-2-methylpent-1-ene

• ChemBase ID: 295627
• Molecular Formular: C8H16
• Molecular Mass: 112.21264
• Monoisotopic Mass: 112.12520051
• SMILES: CCC(CC)C(=C)C
• Canonical SMILES: CCC(C(=C)C)CC
• InChI: InChI=1S/C8H16/c1-5-8(6-2)7(3)4/h8H,3,5-6H2,1-2,4H3
• InChIKey: HPHHYSWOBXEIRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-methylpent-1-ene
• IUPAC Traditional name: 1-pentene, 3-ethyl-2-methyl-
• Synonyms: 3-Ethyl-2-methyl-1-pentene; 3-乙基-2-甲基-1-戊烯

Database IDs

• CAS Number: 19780-66-6
• MDL Number: MFCD00048664
• PubChem SID: 180681158
• PubChem CID: 140591

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3575304
• LogD (pH = 7.4): 3.3575304
• Log P: 3.3575304
• Molar Refractivity: 38.2829 cm^3
• Polarizability: 15.295921 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 0.72
• Refractive Index: 1.4124

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: UN3295
• Hazard Class: 3
• Packing Group: II
• Risk Statements: 11
• Safety Statements: 33
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H224
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: 99%