2-[(1E)-but-1-en-3-yn-1-yl]-1,3,3-trimethylcyclohex-1-ene

• ChemBase ID: 163157
• Molecular Formular: C13H18
• Molecular Mass: 174.28202
• Monoisotopic Mass: 174.14085058
• SMILES: C1(CCCC(=C1/C=C/C#C)C)(C)C
• Canonical SMILES: C#C/C=C/C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C13H18/c1-5-6-9-12-11(2)8-7-10-13(12,3)4/h1,6,9H,7-8,10H2,2-4H3/b9-6+
• InChIKey: FYASLQYJBYEUET-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-but-1-en-3-yn-1-yl]-1,3,3-trimethylcyclohex-1-ene
• IUPAC Traditional name: 2-[(1E)-but-1-en-3-yn-1-yl]-1,3,3-trimethylcyclohex-1-ene
• Synonyms: 2-(1E)-1-Buten-3-yn-1-yl-1,3,3-trimethyl-cyclohexene; (E)-Buten-3-ynyl-2,6,6-trimethyl-1-cyclohexene

Database IDs

• CAS Number: 73395-75-2
• PubChem SID: 162257292
• PubChem CID: 5810088

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5439086
• LogD (pH = 7.4): 3.5439086
• Log P: 3.5439086
• Molar Refractivity: 59.6915 cm^3
• Polarizability: 22.442137 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Hexane
• Apperance: Red Oil
• Boiling Point: 69-73°C @ 0.7mm

Safety Information

• Storage Condition: -20°C Freezer