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

• ChemBase ID: 110384
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: CC(C)CC(=O)OC/C=C/c1ccccc1
• Canonical SMILES: CC(CC(=O)OC/C=C/c1ccccc1)C
• InChI: InChI=1S/C14H18O2/c1-12(2)11-14(15)16-10-6-9-13-7-4-3-5-8-13/h3-9,12H,10-11H2,1-2H3
• InChIKey: FOCMOGKCPPTERB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-phenylprop-2-en-1-yl 3-methylbutanoate; 3-phenylprop-2-en-1-yl 3-methylbutanoate
• IUPAC Traditional name: (2E)-3-phenylprop-2-en-1-yl 3-methylbutanoate; 3-phenylprop-2-en-1-yl 3-methylbutanoate
• Synonyms: trans-Cinnamyl isovalerate; CINNAMYL ISOVALERATE; 异戊酸肉桂酯

Database IDs

• CAS Number: 69121-78-4; 140-27-2
• MDL Number: MFCD00048351
• PubChem SID: 162096486; 24900964
• PubChem CID: 5355855
• FEMA ID: 2302
• Council of Europe Number: 454

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6890607
• LogD (pH = 7.4): 3.6890607
• Log P: 3.6890607
• Molar Refractivity: 66.1205 cm^3
• Polarizability: 25.670948 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 313 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.992 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.52(lit.)
• Organoleptic: balsam; blueberry; grape; honey; fruity; spicy; pear; rose; sour; woody; wine-like

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%
• Grade: Kosher
• Linear Formula: (CH3)2CHCH2CO2CH2CH=CHC6H5

DETAILS

MP Biomedicals - 05214803

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W230200

Biochem/physiol Actions
Taste at 1-10 ppm
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum