prop-2-en-1-yl octanoate

• ChemBase ID: 108709
• Molecular Formular: C11H20O2
• Molecular Mass: 184.2753
• Monoisotopic Mass: 184.14632988
• SMILES: CCCCCCCC(=O)OCC=C
• Canonical SMILES: CCCCCCCC(=O)OCC=C
• InChI: InChI=1S/C11H20O2/c1-3-5-6-7-8-9-11(12)13-10-4-2/h4H,2-3,5-10H2,1H3
• InChIKey: PZGMUSDNQDCNAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl octanoate
• IUPAC Traditional name: prop-2-en-1-yl octanoate
• Synonyms: Allyl caprylate; Allyl octanoate; ALLYL-n-CAPRYLATE; 辛酸-2丙烯酯; 辛酸烯丙酯

Database IDs

• CAS Number: 4230-97-1
• EC Number: 224-184-9
• MDL Number: MFCD00038343
• PubChem SID: 162095515; 24900813
• PubChem CID: 20219
• FEMA ID: 2037
• Council of Europe Number: 400
• Flavis Number: 9.119

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5771773
• LogD (pH = 7.4): 3.5771773
• Log P: 3.5771773
• Molar Refractivity: 54.2074 cm^3
• Polarizability: 21.513336 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 87-88 °C/6 mmHg(lit.)
• Flash Point: 203 °F; 95 °C
• Density: 0.881 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(lit.)
• Organoleptic: banana; butter; fatty; pineapple

Safety Information

• RTECS: RH0365000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-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
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥99%
• Grade: Kosher
• Linear Formula: CH3(CH2)6CO2CH2CH=CH2

DETAILS

MP Biomedicals - 05208404

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W203718

Packaging
1 kg in poly bottle
Packaged in glass bottles
1 sample in glass bottle
9, 20 kg in poly drum