3-methylbutyl 3-phenylprop-2-enoate

• ChemBase ID: 110196
• Molecular Formular: C14H18O2
• Molecular Mass: 218.29152
• Monoisotopic Mass: 218.13067982
• SMILES: CC(C)CCOC(=O)/C=C/c1ccccc1
• Canonical SMILES: CC(CCOC(=O)/C=C/c1ccccc1)C
• InChI: InChI=1S/C14H18O2/c1-12(2)10-11-16-14(15)9-8-13-6-4-3-5-7-13/h3-9,12H,10-11H2,1-2H3
• InChIKey: JFHCDEYLWGVZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutyl 3-phenylprop-2-enoate; 3-methylbutyl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: 3-methylbutyl 3-phenylprop-2-enoate; isoamyl cinnamate
• Synonyms: Isoamyl 3-phenyl propenoate; Isoamyl cinnamate; ISOAMYL CINNAMATE; Isopentyl cinnamate; 3-苯基丙烯酸异戊酯; 肉桂酸异戊酯

Database IDs

• CAS Number: 7779-65-9
• EC Number: 231-931-2
• MDL Number: MFCD00026518
• PubChem SID: 24900833; 162095856; 24878197; 24900832
• PubChem CID: 5273467
• FEMA ID: 2063
• Council of Europe Number: 335
• Flavis Number: 9.742

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1262317
• LogD (pH = 7.4): 4.1262317
• Log P: 4.1262317
• Molar Refractivity: 66.2512 cm^3
• Polarizability: 25.669724 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 310 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.995 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.536(lit.)
• Organoleptic: chocolate

Safety Information

• RTECS: UD3656100
• 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; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95+%
• Grade: FG; Halal; Kosher; natural
• Linear Formula: C6H5CH=CHCO2CH2CH2CH(CH3)2

DETAILS

MP Biomedicals - 05214082

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W206318

Packaging
1 kg in poly bottle
10 kg in poly drum
1 sample in glass bottle
25 kg in comp drum

Sigma Aldrich - W206326

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