3-phenylpropyl propanoate

• ChemBase ID: 152983
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: CCC(=O)OCCCc1ccccc1
• Canonical SMILES: CCC(=O)OCCCc1ccccc1
• InChI: InChI=1S/C12H16O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
• InChIKey: GTNCESCYZPMXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylpropyl propanoate
• IUPAC Traditional name: benzenepropanol, propanoate
• Synonyms: Hydrocinnamyl propionate; 3-Phenylpropyl propionate; 丙酸3-苯丙酯

Database IDs

• CAS Number: 122-74-7
• EC Number: 204-571-9
• MDL Number: MFCD00027011
• PubChem SID: 162247124; 24901381
• PubChem CID: 61052
• FEMA ID: 2897
• Council of Europe Number: 419
• Flavis Number: 9.138

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0807872
• LogD (pH = 7.4): 3.0807872
• Log P: 3.0807872
• Molar Refractivity: 56.0083 cm^3
• Polarizability: 22.143658 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 247 °C(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 1.0 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4920(lit.)
• Organoleptic: floral

Safety Information

• RTECS: UB9338400
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%
• Grade: Kosher
• Linear Formula: C6H5(CH2)3OCOCH2CH3