1,4-bis(propan-2-yl)cyclohex-1-ene

• ChemBase ID: 151836
• Molecular Formular: C12H22
• Molecular Mass: 166.30308
• Monoisotopic Mass: 166.1721507
• SMILES: CC(C)C1CCC(=CC1)C(C)C
• Canonical SMILES: CC(C1CCC(=CC1)C(C)C)C
• InChI: InChI=1S/C12H22/c1-9(2)11-5-7-12(8-6-11)10(3)4/h5,9-10,12H,6-8H2,1-4H3
• InChIKey: RHQPCQOQHUIPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis(propan-2-yl)cyclohex-1-ene
• IUPAC Traditional name: 1,4-diisopropylcyclohex-1-ene
• Synonyms: 1,4-Diisopropyl-1-cyclohexene; 1,4-二异丙基-1-环己烯

Database IDs

• CAS Number: 39000-66-3
• MDL Number: MFCD00010376
• PubChem SID: 162245982
• PubChem CID: 4673561

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.299046
• LogD (pH = 7.4): 4.299046
• Log P: 4.299046
• Molar Refractivity: 55.8524 cm^3
• Polarizability: 21.934963 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 159.8 °F; 71 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C12H22