3,5,5-trimethylcyclohex-1-ene

• ChemBase ID: 112391
• Molecular Formular: C9H16
• Molecular Mass: 124.22334
• Monoisotopic Mass: 124.12520051
• SMILES: CC1CC(C)(C)CC=C1
• Canonical SMILES: CC1C=CCC(C1)(C)C
• InChI: InChI=1S/C9H16/c1-8-5-4-6-9(2,3)7-8/h4-5,8H,6-7H2,1-3H3
• InChIKey: CBERVMGFVLWZSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,5-trimethylcyclohex-1-ene
• IUPAC Traditional name: 3,5,5-trimethylcyclohex-1-ene
• Synonyms: 3,5,5-TRIMETHYL CYCLOHEXENE

Database IDs

• CAS Number: 933-12-0
• EC Number: 213-265-4
• PubChem SID: 162097242
• PubChem CID: 79132

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1795757
• LogD (pH = 7.4): 3.1795757
• Log P: 3.1795757
• Molar Refractivity: 42.2949 cm^3
• Polarizability: 16.394049 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135°C

DETAILS

MP Biomedicals - 05223716

MP Biomedicals Rare Chemical collection