prop-2-en-1-yl 2-ethylbutanoate

• ChemBase ID: 146163
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: CCC(CC)C(=O)OCC=C
• Canonical SMILES: CCC(C(=O)OCC=C)CC
• InChI: InChI=1S/C9H16O2/c1-4-7-11-9(10)8(5-2)6-3/h4,8H,1,5-7H2,2-3H3
• InChIKey: NBKXNUWCFMZFMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-ethylbutanoate
• IUPAC Traditional name: prop-2-en-1-yl 2-ethylbutanoate
• Synonyms: Allyl 2-ethylbutyrate; 2-乙基丁酸烯丙酯

Database IDs

• CAS Number: 7493-69-8
• EC Number: 231-332-6
• MDL Number: MFCD00036523
• PubChem SID: 24900805; 162240362
• PubChem CID: 61408
• FEMA ID: 2029
• Council of Europe Number: 281
• Flavis Number: 9.41

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7864575
• LogD (pH = 7.4): 2.7864575
• Log P: 2.7864575
• Molar Refractivity: 44.9789 cm^3
• Polarizability: 17.827818 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 165-167 °C(lit.)
• Flash Point: 129.2 °F; 54 °C
• Density: 0.88 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.422(lit.)
• Organoleptic: oily; fruity; ethereal

Safety Information

• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16-29-33
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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: ≥98%
• Linear Formula: (C2H5)2CHCO2CH2CH=CH2

DETAILS

Sigma Aldrich - W202908

Packaging
Packaged in glass bottles