ethynylcyclohexane

• ChemBase ID: 112307
• Molecular Formular: C8H12
• Molecular Mass: 108.18088
• Monoisotopic Mass: 108.09390038
• SMILES: C#CC1CCCCC1
• Canonical SMILES: C#CC1CCCCC1
• InChI: InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h1,8H,3-7H2
• InChIKey: SSDZYLQUYMOSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethynylcyclohexane
• IUPAC Traditional name: ethynylcyclohexane
• Synonyms: CYCLOHEXYL ACETYLENE; Cyclohexylacetylene; Ethynylcyclohexane; 环己乙炔; 乙炔基环己烷; 环己基乙炔

Database IDs

• CAS Number: 931-48-6
• EC Number: 213-236-6
• MDL Number: MFCD00001513
• Beilstein Number: 1815535
• PubChem SID: 162097393; 24847889
• PubChem CID: 70263

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.591845
• LogD (pH = 7.4): 2.591845
• Log P: 2.591845
• Molar Refractivity: 35.2172 cm^3
• Polarizability: 13.667008 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 130-132 °C(lit.); 130-132°C
• Flash Point: 18 °C; 18°C(64°F); 64.4 °F
• Density: 0.828; 0.828 g/mL at 25 °C(lit.)
• Refractive Index: 1.4540; n20/D 1.4540(lit.)

Safety Information

• European Hazard Symbols: Flammable (F)
• UN Number: 3295; UN3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11
• Safety Statements: 16; 16-33
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Signal Word: Danger
• GHS Hazard statements: H225
• GHS Precautionary statements: P210; P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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 2

Product Information

• Purity: 98%
• Linear Formula: C6H11C≡CH

DETAILS

MP Biomedicals - 05223443

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 129216

Packaging
1, 5 g in glass bottle