2,2-dimethylhept-3-ene

• ChemBase ID: 112325
• Molecular Formular: C9H18
• Molecular Mass: 126.23922
• Monoisotopic Mass: 126.14085058
• SMILES: CCC/C=C/C(C)(C)C
• Canonical SMILES: CCC/C=C/C(C)(C)C
• InChI: InChI=1S/C9H18/c1-5-6-7-8-9(2,3)4/h7-8H,5-6H2,1-4H3
• InChIKey: BQOCYCICSYUPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylhept-3-ene
• IUPAC Traditional name: 2,2-dimethylhept-3-ene
• Synonyms: 2,2-DIMETHYL-3-HEPTENE, trans

Database IDs

• CAS Number: 19550-75-5
• PubChem SID: 162097312
• PubChem CID: 5352650

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.800851
• LogD (pH = 7.4): 3.800851
• Log P: 3.800851
• Molar Refractivity: 44.149498 cm^3
• Polarizability: 17.142464 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Flammable (F)
• Risk Statements: R:10
• Safety Statements: S:9-16-29

DETAILS

MP Biomedicals - 05223505

MP Biomedicals Rare Chemical collection