1-ethynylcyclopentan-1-ol

• ChemBase ID: 110129
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: OC1(CCCC1)C#C
• Canonical SMILES: C#CC1(O)CCCC1
• InChI: InChI=1S/C7H10O/c1-2-7(8)5-3-4-6-7/h1,8H,3-6H2
• InChIKey: LQMDOONLLAJAPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethynylcyclopentan-1-ol
• IUPAC Traditional name: cyclopentanol, 1-ethynyl-
• Synonyms: 1-Ethynylcyclopentanol; 1-ETHYNYLCYCLOPENTANOL; Cyclopentyl ethynyl carbinol; 1-乙炔基环戊醇; 1-乙炔基-1-环戊醇

Database IDs

• CAS Number: 17356-19-3
• EC Number: 241-385-7
• MDL Number: MFCD00001365
• Beilstein Number: 1924167
• PubChem SID: 24847981; 162096390
• PubChem CID: 87074

CALCULATED PROPERTIES

• Acid pKa: 16.110054
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.98797655
• LogD (pH = 7.4): 0.98797655
• Log P: 0.98797655
• Molar Refractivity: 32.1443 cm^3
• Polarizability: 12.414221 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 23-27°C
• Boiling Point: 156-159 °C(lit.); 156-159°C
• Flash Point: 120.2 °F; 48°C(118°F); 49 °C
• Density: 0.962; 0.962 g/mL at 25 °C(lit.)
• Refractive Index: 1.4740; n20/D 1.474(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); X; Irritant (Xi)
• UN Number: 1986; UN1325
• German water hazard class: 3
• Hazard Class: 3; 4.1
• Packing Group: 3; III
• Risk Statements: 10-36/37; 11-22-36/37
• Safety Statements: 16-26-27-36/37/39; 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319-H335; H228-H302-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280F-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 1986 3/PG 3

Product Information

• Purity: 98%; 98+%
• Linear Formula: HC≡CC5H8OH

DETAILS

MP Biomedicals - 05213856

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 130869

Packaging
5 g in glass bottle