3-phenylprop-2-en-1-yl acetate

• ChemBase ID: 109463
• Molecular Formular: C11H12O2
• Molecular Mass: 176.21178
• Monoisotopic Mass: 176.08372962
• SMILES: CC(=O)OC/C=C/c1ccccc1
• Canonical SMILES: CC(=O)OC/C=C/c1ccccc1
• InChI: InChI=1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3
• InChIKey: WJSDHUCWMSHDCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylprop-2-en-1-yl acetate; (2E)-3-phenylprop-2-en-1-yl acetate
• IUPAC Traditional name: 3-phenyl-2-propenyl acetate; cinnamyl acetate
• Synonyms: CINNAMYL ACETATE; Cinnamyl acetate; 乙酸桂酯

Database IDs

• CAS Number: 103-54-8; 21040-45-9
• EC Number: 203-121-9
• MDL Number: MFCD00008722
• PubChem SID: 24850157; 24900957; 162095243
• PubChem CID: 5282110
• FEMA ID: 2293
• Council of Europe Number: 208
• Flavis Number: 9.018

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.256937
• LogD (pH = 7.4): 2.256937
• Log P: 2.256937
• Molar Refractivity: 52.344 cm^3
• Polarizability: 20.135792 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil
• Boiling Point: 265 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.049 g/mL at 25 °C; 1.057 g/mL at 25 °C
• Refractive Index: n20/D 1.541(lit.)
• Organoleptic: floral; balsamic

Safety Information

• RTECS: GE2275000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%; 99%
• Grade: analytical standard; Kosher; NI
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3CO2CH2CH=CHC6H5

DETAILS

MP Biomedicals - 05211144

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 166170

Packaging
5, 250 mL in glass bottle

Sigma Aldrich - W229318

Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10, 25 kg in poly drum