prop-2-yn-1-ylcyclopentane

• ChemBase ID: 139569
• Molecular Formular: C8H12
• Molecular Mass: 108.18088
• Monoisotopic Mass: 108.09390038
• SMILES: C#CCC1CCCC1
• Canonical SMILES: C#CCC1CCCC1
• InChI: InChI=1S/C8H12/c1-2-5-8-6-3-4-7-8/h1,8H,3-7H2
• InChIKey: VBTCAHMANZTRMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-yn-1-ylcyclopentane
• IUPAC Traditional name: prop-2-yn-1-ylcyclopentane
• Synonyms: 3-Cyclopentyl-1-propyne; 3-环戊基-1-丙炔

Database IDs

• CAS Number: 116279-08-4
• MDL Number: MFCD00041559
• Beilstein Number: 2424582
• PubChem SID: 24882475; 162233817
• PubChem CID: 521007

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: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 132-134 °C(lit.); 132-134°C
• Flash Point: 21 °C; 21°C(69°F); 69.8 °F
• Density: 0.827; 0.827 g/mL at 25 °C(lit.)
• Refractive Index: 1.4500; n20/D 1.4490(lit.)

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN3295
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 10-22-41; 10-65
• Safety Statements: 16-23-62; 16-26-36/39
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H318; H225-H304
• GHS Precautionary statements: P210-P261-P301+P330+P331-P315; P210-P280-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 1993 3/PG 2

Product Information

• Purity: 97%; 98+%
• Empirical Formula (Hill Notation): C8H12

DETAILS

Sigma Aldrich - 632074

Packaging
1, 5 g in glass bottle