2-methylpropyl propanoate

• ChemBase ID: 146730
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCC(=O)OCC(C)C
• Canonical SMILES: CCC(=O)OCC(C)C
• InChI: InChI=1S/C7H14O2/c1-4-7(8)9-5-6(2)3/h6H,4-5H2,1-3H3
• InChIKey: FZXRXKLUIMKDEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl propanoate
• IUPAC Traditional name: 2-methylpropyl propanoate
• Synonyms: Isobutyl propionate; 丙酸异丁酯

Database IDs

• CAS Number: 540-42-1
• EC Number: 208-746-0
• MDL Number: MFCD00009307
• PubChem SID: 162240922; 24900923; 24858607
• PubChem CID: 10895
• FEMA ID: 2212
• Council of Europe Number: 406c; 406
• Flavis Number: 9.125

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8673874
• LogD (pH = 7.4): 1.8673874
• Log P: 1.8673874
• Molar Refractivity: 35.7839 cm^3
• Polarizability: 14.389824 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -71 °C(lit.)
• Boiling Point: 66 °C/60 mmHg(lit.)
• Flash Point: 26 °C; 78.8 °F
• Density: 0.869 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.397(lit.)
• Organoleptic: floral

Safety Information

• RTECS: UF4930000
• UN Number: 2394
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2394 3/PG 3
• Regulation Compliance: FDA 21 CFR (172.515)

Product Information

• Purity: ≥98%; 98%
• Grade: Kosher; natural; NI
• Linear Formula: CH3CH2CO2CH2CH(CH3)2

DETAILS

Sigma Aldrich - W221201

Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 9 kg in steel drum

Sigma Aldrich - 307580

Packaging
100 mL in glass bottle

Sigma Aldrich - W221228

Features and Benefits
Heavy floral