2-phenylethyl 3-methylbutanoate

• ChemBase ID: 111017
• Molecular Formular: C13H18O2
• Molecular Mass: 206.28082
• Monoisotopic Mass: 206.13067982
• SMILES: CC(C)CC(=O)OCCc1ccccc1
• Canonical SMILES: CC(CC(=O)OCCc1ccccc1)C
• InChI: InChI=1S/C13H18O2/c1-11(2)10-13(14)15-9-8-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
• InChIKey: JIMGVOCOYZFDKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylethyl 3-methylbutanoate
• IUPAC Traditional name: 2-phenylethyl 3-methylbutanoate
• Synonyms: Benzyl carbinyl isovalerianate; Phenethyl isopentanoate; Phenethyl isovalerate; β-PHENYLETHYL ISOVALERATE; 异戊酸苯乙酯

Database IDs

• CAS Number: 140-26-1
• EC Number: 205-406-3
• MDL Number: MFCD00044322
• PubChem SID: 24901362; 162103064
• PubChem CID: 8792
• FEMA ID: 2871
• Council of Europe Number: 461
• Flavis Number: 9.466

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3678062
• LogD (pH = 7.4): 3.3678062
• Log P: 3.3678062
• Molar Refractivity: 60.5569 cm^3
• Polarizability: 23.987684 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 268 °C(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.974 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.485(lit.)
• Organoleptic: fruity; rose

Safety Information

• RTECS: NY1511500
• German water hazard class: 1
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: (CH3)2CHCH2CO2CH2CH2C6H5

DETAILS

MP Biomedicals - 05217424

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W287105

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