(2E)-3-phenylprop-2-en-1-yl butanoate

• ChemBase ID: 145203
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: CCCC(=O)OC/C=C/c1ccccc1
• Canonical SMILES: CCCC(=O)OC/C=C/c1ccccc1
• InChI: InChI=1S/C13H16O2/c1-2-7-13(14)15-11-6-10-12-8-4-3-5-9-12/h3-6,8-10H,2,7,11H2,1H3/b10-6+
• InChIKey: YZYPQKZWNXANRB-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenylprop-2-en-1-yl butanoate
• IUPAC Traditional name: (2E)-3-phenylprop-2-en-1-yl butanoate
• Synonyms: trans-Cinnamyl butyrate; 丁酸桂酯

Database IDs

• CAS Number: 78761-39-4
• EC Number: 203-128-7
• MDL Number: MFCD00027135
• PubChem SID: 162239413; 24900959
• PubChem CID: 5355254
• FEMA ID: 2296
• Council of Europe Number: 279

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4020417
• LogD (pH = 7.4): 3.4020417
• Log P: 3.4020417
• Molar Refractivity: 61.5719 cm^3
• Polarizability: 23.825607 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 300 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.013 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.526(lit.)
• Organoleptic: balsam; floral; fruity

Safety Information

• RTECS: ES8815000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-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: FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96%
• Grade: Halal; Kosher
• Linear Formula: CH3CH2CH2CO2CH2CH=CHC6H5

DETAILS

Sigma Aldrich - W229601

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