1-ethynylcyclohexan-1-ol

• ChemBase ID: 25044
• Molecular Formular: C8H12O
• Molecular Mass: 124.18028
• Monoisotopic Mass: 124.088815
• SMILES: C(#C)C1(O)CCCCC1
• Canonical SMILES: C#CC1(O)CCCCC1
• InChI: InChI=1S/C8H12O/c1-2-8(9)6-4-3-5-7-8/h1,9H,3-7H2
• InChIKey: QYLFHLNFIHBCPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynylcyclohexan-1-ol
• IUPAC Traditional name: 1-ethynyl cyclohexanol
• Synonyms: Cyclohexyl ethynyl carbinol; 1-Ethynylcyclohexanol; 1-ETHYNYL-1-CYCLOHEXANOL; 1-Ethynyl-1-cyclohexanol; 1-Ethynylcyclohexanol; 1-乙炔基-1-环己醇

Database IDs

• CAS Number: 78-27-3
• EC Number: 201-100-9
• MDL Number: MFCD00003858
• Beilstein Number: 471404
• PubChem SID: 24894607; 160988351; 24845290
• PubChem CID: 6525

CALCULATED PROPERTIES

• Acid pKa: 16.377266
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4325452
• LogD (pH = 7.4): 1.4325452
• Log P: 1.4325452
• Molar Refractivity: 36.7453 cm^3
• Polarizability: 14.256625 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-33 °C; 30-33 °C(lit.); 30-33°C
• Boiling Point: 180 °C(lit.); 180°C
• Flash Point: 163.4 °F; 73 °C; 73°C(163°F)
• Density: 0.967 g/mL at 25 °C(lit.); 0.973
• Refractive Index: 1.4830
• Vapor Pressure: <1 mmHg ( 20 °C)

Safety Information

• Storage Warning: IRRITANT
• RTECS: GV9100000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 2811; UN2811
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 21/22; 21/22-36; R:22-27
• Safety Statements: 26-36/37-60; 36/37; S:36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311; H311-H302-H319
• GHS Precautionary statements: P280-P305+P351+P338-P361-P302+P352-P405-P501A; P280-P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); ≥99%; 99%
• Grade: purum
• Linear Formula: HC≡CC6H10OH

DETAILS

MP Biomedicals - 05203836

MP Biomedicals Rare Chemical collection

Sigma Aldrich - E51406

Packaging
100 mL in poly bottle
5, 20 L in steel drum