2-methylpropyl 3-phenylprop-2-enoate

• ChemBase ID: 110545
• Molecular Formular: C13H16O2
• Molecular Mass: 204.26494
• Monoisotopic Mass: 204.11502975
• SMILES: CC(C)COC(=O)/C=C/c1ccccc1
• Canonical SMILES: CC(COC(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3
• InChIKey: IQZUZPKOFSOVET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 3-phenylprop-2-enoate; 2-methylpropyl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: 2-methylpropyl 3-phenylprop-2-enoate; 2-methylpropyl (2E)-3-phenylprop-2-enoate
• Synonyms: Isobutyl cinnamate; ISOBUTYL CINNAMATE; 肉桂酸异丁酯

Database IDs

• CAS Number: 122-67-8
• EC Number: 204-564-0
• MDL Number: MFCD00038289
• PubChem SID: 162096458; 24900908; 24878196
• PubChem CID: 778574
• FEMA ID: 2193
• Council of Europe Number: 327
• Flavis Number: 9.734

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7596169
• LogD (pH = 7.4): 3.7596169
• Log P: 3.7596169
• Molar Refractivity: 61.5732 cm^3
• Polarizability: 23.824385 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 287 °C; 287 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1 g/mL at 25 °C(lit.); 1.003 g/mL at 25 °C
• Refractive Index: n20/D 1.54; n20/D 1.54(lit.)
• Organoleptic: fruity; peach; sweet

Safety Information

• RTECS: GD9550000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 95+%
• Grade: FG; Halal; Kosher
• Linear Formula: C6H5CH=CHCO2CH2CH(CH3)2

DETAILS

MP Biomedicals - 05215499

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W219304

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

Sigma Aldrich - 537152

Packaging
100 g in poly bottle