ethynylcyclopentane

• ChemBase ID: 142115
• Molecular Formular: C7H10
• Molecular Mass: 94.1543
• Monoisotopic Mass: 94.07825032
• SMILES: C#CC1CCCC1
• Canonical SMILES: C#CC1CCCC1
• InChI: InChI=1S/C7H10/c1-2-7-5-3-4-6-7/h1,7H,3-6H2
• InChIKey: TXVJSWLZYQMWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethynylcyclopentane
• IUPAC Traditional name: ethynylcyclopentane
• Synonyms: Cyclopentylacetylene; Ethynylcyclopentane; 环戊基乙炔; 环戊己乙炔

Database IDs

• CAS Number: 930-51-8
• MDL Number: MFCD00013744
• PubChem SID: 162236346; 24883748
• PubChem CID: 136725

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.1472764
• LogD (pH = 7.4): 2.1472764
• Log P: 2.1472764
• Molar Refractivity: 30.6162 cm^3
• Polarizability: 11.820063 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 107-109°C
• Flash Point: 1 °C; 1°C(34°F); 33.8 °F
• Density: 0.812; 0.812 g/mL at 25 °C(lit.)
• Refractive Index: 1.432; n20/D 1.432(lit.)

Safety Information

• European Hazard Symbols: Flammable (F); X; Harmful (Xn)
• UN Number: 3295; UN3295
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-22
• Safety Statements: 16-33-36; 7/9-16
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301; H225-H302-H319
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-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 2

Product Information

• Purity: 90%; 97%
• Empirical Formula (Hill Notation): C7H10

DETAILS

Sigma Aldrich - 650331

Packaging
1, 5 g in glass bottle