1-ethynylcyclohex-1-ene

• ChemBase ID: 76837
• Molecular Formular: C8H10
• Molecular Mass: 106.165
• Monoisotopic Mass: 106.07825032
• SMILES: C#CC1=CCCCC1
• Canonical SMILES: C#CC1=CCCCC1
• InChI: InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h1,6H,3-5,7H2
• InChIKey: DKFHWNGVMWFBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynylcyclohex-1-ene
• IUPAC Traditional name: 1-ethynylcyclohex-1-ene
• Synonyms: 1-ETHYNYL-CYCLOHEXENE; 1-Ethynylcyclohexene; 1-Ethynylcyclohexene; 1-乙炔基环己烯

Database IDs

• CAS Number: 931-49-7
• MDL Number: MFCD00001568
• PubChem SID: 162041739; 24859028
• PubChem CID: 79128

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1862655
• LogD (pH = 7.4): 2.1862655
• Log P: 2.1862655
• Molar Refractivity: 36.0672 cm^3
• Polarizability: 13.436259 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148-151 °C(lit.)
• Flash Point: 29 °C; 84.2 °F
• Density: 0.903 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.496(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3295
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Contains: ≤0.2% BHT as stabilizer
• Linear Formula: C6H9C≡CH

DETAILS

MP Biomedicals - 05201281

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 316571

Packaging
5, 25 g in glass bottle