prop-2-en-1-yl 3-phenylprop-2-enoate

• ChemBase ID: 107674
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: C=CCOC(=O)/C=C/c1ccccc1
• Canonical SMILES: C=CCOC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C12H12O2/c1-2-10-14-12(13)9-8-11-6-4-3-5-7-11/h2-9H,1,10H2
• InChIKey: KCMITHMNVLRGJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 3-phenylprop-2-enoate; prop-2-en-1-yl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: prop-2-en-1-yl 3-phenylprop-2-enoate; prop-2-en-1-yl (2E)-3-phenylprop-2-enoate
• Synonyms: Allyl 3-phenylacrylate; Allyl cinnamate; ALLYL CINNAMATE; 3-苯基丙烯酸烯丙酯; 肉桂酸烯丙酯

Database IDs

• CAS Number: 1866-31-5
• EC Number: 217-477-8
• MDL Number: MFCD00026105
• PubChem SID: 162093678; 24900802
• PubChem CID: 641423
• FEMA ID: 2022
• Council of Europe Number: 334
• Flavis Number: 9.741

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2465634
• LogD (pH = 7.4): 3.2465634
• Log P: 3.2465634
• Molar Refractivity: 56.9917 cm^3
• Polarizability: 21.742262 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150-152 °C/15 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.053 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.566(lit.)
• Organoleptic: balsam; peach

Safety Information

• RTECS: GD8050000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; R:22
• Safety Statements: 26-36; S:36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• 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)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; 95+%
• Linear Formula: C6H5CH=CHCO2CH2CH=CH2

DETAILS

MP Biomedicals - 05204565

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W202207

Packaging
1 kg in glass bottle
Packaged in glass bottles
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum