prop-2-yn-1-yl acetate

• ChemBase ID: 112842
• Molecular Formular: C5H6O2
• Molecular Mass: 98.09994
• Monoisotopic Mass: 98.03677943
• SMILES: CC(=O)OCC#C
• Canonical SMILES: CC(=O)OCC#C
• InChI: InChI=1S/C5H6O2/c1-3-4-7-5(2)6/h1H,4H2,2H3
• InChIKey: RIZZXCJMFIGMON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-yn-1-yl acetate
• IUPAC Traditional name: 2-propyn-1-ol, acetate
• Synonyms: PROPARGYL ACETATE; Propargyl acetate; Acetic acid propargyl ester; 2-Propyn-1-yl acetate; 乙酸炔丙酯

Database IDs

• CAS Number: 627-09-8
• MDL Number: MFCD00041601
• Beilstein Number: 1742046
• PubChem SID: 24878663; 162097791
• PubChem CID: 69388

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.15063138
• LogD (pH = 7.4): 0.15063138
• Log P: 0.15063138
• Molar Refractivity: 24.993 cm^3
• Polarizability: 9.635451 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124°C; 124°C; 27-28 °C/8 mmHg(lit.)
• Flash Point: 31°C(88°F); 32 °C; 89.6 °F
• Density: 0.989; 0.989 g/mL at 25 °C(lit.)
• Refractive Index: 1.4185; n20/D 1.417(lit.)

Safety Information

• RTECS: UK5076000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1992; UN1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-20/21/22; 10-22
• Safety Statements: 16-23-36/37; 36
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H312-H332; H301-H226
• GHS Precautionary statements: P261-P280F-P309-P310; P280-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1992 3/PG 3

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3CO2CH2C≡CH

DETAILS

MP Biomedicals - 05226107

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 543128

Packaging
5, 25 g in glass bottle