prop-2-en-1-yl propanoate

• ChemBase ID: 144975
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: CCC(=O)OCC=C
• Canonical SMILES: CCC(=O)OCC=C
• InChI: InChI=1S/C6H10O2/c1-3-5-8-6(7)4-2/h3H,1,4-5H2,2H3
• InChIKey: XRFWKHVQMACVTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl propanoate
• IUPAC Traditional name: prop-2-en-1-yl propanoate
• Synonyms: Allyl propionate; 丙酸烯丙酯

Database IDs

• CAS Number: 2408-20-0
• EC Number: 219-307-8
• MDL Number: MFCD00048609
• PubChem SID: 24900816; 162239187
• PubChem CID: 61319
• FEMA ID: 2040
• Council of Europe Number: 2094
• Flavis Number: 9.233

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.354334
• LogD (pH = 7.4): 1.354334
• Log P: 1.354334
• Molar Refractivity: 31.2024 cm^3
• Polarizability: 12.307829 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123-125 °C(lit.)
• Flash Point: 25 °C; 77 °F
• Density: 0.913 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.41(lit.)
• Organoleptic: apple; apricot; ethereal

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-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 3272 3/PG 3
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥99%
• Grade: Kosher
• Linear Formula: C2H5CO2CH2CH=CH2

DETAILS

Sigma Aldrich - W204005

Packaging
9 kg in steel drum
Packaged in glass bottles