prop-2-en-1-yl acetate

• ChemBase ID: 107370
• Molecular Formular: C5H8O2
• Molecular Mass: 100.11582
• Monoisotopic Mass: 100.0524295
• SMILES: CC(=O)OCC=C
• Canonical SMILES: CC(=O)OCC=C
• InChI: InChI=1S/C5H8O2/c1-3-4-7-5(2)6/h3H,1,4H2,2H3
• InChIKey: FWZUNOYOVVKUNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl acetate
• IUPAC Traditional name: allyl acetate
• Synonyms: ALLYL ACETATE; Allyl acetate; 乙酸烯丙酯

Database IDs

• CAS Number: 591-87-7
• EC Number: 209-734-8
• MDL Number: MFCD00008721
• Beilstein Number: 1742050
• Merck Index: 14285
• PubChem SID: 24850678; 162093379
• PubChem CID: 11584
• Chemspider ID: 13862665
• Wikipedia Title: Allyl_acetate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.65379816
• LogD (pH = 7.4): 0.65379816
• Log P: 0.65379816
• Molar Refractivity: 26.5755 cm^3
• Polarizability: 10.472008 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless liquid; Liquid
• Melting Point: -22°C; 6°C
• Boiling Point: 103°C; 103-104 °C(lit.); 103-104°C; 103-104°C
• Flash Point: 11 °C; 51.8 °F
• Auto Ignition Point: 705 °F
• Density: 0.928; 0.928 g/cm^3; 0.928 g/ml; 0.928 g/mL at 25 °C(lit.)
• Refractive Index: 1.4042; n20/D 1.404(lit.)

Safety Information

• RTECS: AF1750000
• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2333; UN2333
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-21-23/25-36; 11-25; R:10-25-27; R11 R21 R23 R25 R36
• Safety Statements: 16-26-36-45; 20-28-36/37/39-45; S:16-28-29-36/37/39-45; S16 S26 S45 S36
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H312; H225-H301-H312-H319-H330
• GHS Precautionary statements: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P210-P260-P280-P284-P301 + P310-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 2333 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Linear Formula: CH3COOCH2CH=CH2

DETAILS

MP Biomedicals - 05203459

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 185248

Packaging
100, 500 mL in glass bottle