1-tert-butylcyclohex-1-ene

• ChemBase ID: 137511
• Molecular Formular: C10H18
• Molecular Mass: 138.24992
• Monoisotopic Mass: 138.14085058
• SMILES: CC(C)(C)C1=CCCCC1
• Canonical SMILES: CC(C1=CCCCC1)(C)C
• InChI: InChI=1S/C10H18/c1-10(2,3)9-7-5-4-6-8-9/h7H,4-6,8H2,1-3H3
• InChIKey: GQBKAYONUCKYKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butylcyclohex-1-ene
• IUPAC Traditional name: 1-tert-butylcyclohex-1-ene
• Synonyms: 1-tert-Butyl-1-cyclohexene; 1-叔丁基-1-环己烯

Database IDs

• CAS Number: 3419-66-7
• MDL Number: MFCD00010375
• PubChem SID: 162231773; 24857102
• PubChem CID: 137926

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.5804865
• LogD (pH = 7.4): 3.5804865
• Log P: 3.5804865
• Molar Refractivity: 46.6293 cm^3
• Polarizability: 18.241005 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 167-168 °C/754 mmHg(lit.)
• Flash Point: 107.6 °F; 42 °C
• Density: 0.83 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.461(lit.)

Safety Information

• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3295 3/PG 3

Product Information

• Purity: 80%
• Grade: technical
• Linear Formula: C6H9C(CH3)3

DETAILS

Sigma Aldrich - 283339

Packaging
5, 25 g in glass bottle