3-phenylprop-2-en-1-yl 2-methylpropanoate

• ChemBase ID: 108577
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: CC(C)C(=O)OC/C=C/c1ccccc1
• Canonical SMILES: CC(C(=O)OC/C=C/c1ccccc1)C
• InChI: InChI=1S/C13H16O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3
• InChIKey: KLKQSZIWHVEARN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenylprop-2-en-1-yl 2-methylpropanoate
• IUPAC Traditional name: 3-phenylprop-2-en-1-yl 2-methylpropanoate
• Synonyms: Cinnamyl isobutyrate; CINNAMYL ISOBUTYRATE; 异丁酸肉桂酯

Database IDs

• CAS Number: 103-59-3
• EC Number: 203-126-6
• MDL Number: MFCD00048316
• PubChem SID: 24900960; 162094395
• PubChem CID: 5355851
• FEMA ID: 2297
• Council of Europe Number: 496
• Flavis Number: 9.47

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5004592
• LogD (pH = 7.4): 3.5004592
• Log P: 3.5004592
• Molar Refractivity: 61.5454 cm^3
• Polarizability: 23.825607 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 254 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.008 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.524(lit.)
• Organoleptic: balsam; fruity; sweet

Safety Information

• RTECS: NQ4558000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Product Information

• Purity: ≥97%
• Grade: Kosher
• Linear Formula: (CH3)2CHCO2CH2CH=CHC6H5

DETAILS

Sigma Aldrich - W229709

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