2-methylpropyl butanoate

• ChemBase ID: 109768
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CCCC(=O)OCC(C)C
• Canonical SMILES: CCCC(=O)OCC(C)C
• InChI: InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(2)3/h7H,4-6H2,1-3H3
• InChIKey: RGFNRWTWDWVHDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl butanoate
• IUPAC Traditional name: 2-methylpropyl butanoate
• Synonyms: NSC 406938; Isobutyl butyrate; ISOBUTYL n-BUTYRATE; 丁酸异丁酯

Database IDs

• CAS Number: 539-90-2
• EC Number: 208-729-8
• MDL Number: MFCD00027134
• PubChem SID: 162090493; 24900900; 24900901
• PubChem CID: 10885
• FEMA ID: 2187
• Council of Europe Number: 269; 269c
• Flavis Number: 9.043

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.311956
• LogD (pH = 7.4): 2.311956
• Log P: 2.311956
• Molar Refractivity: 40.3849 cm^3
• Polarizability: 16.228813 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 157-158 °C(lit.)
• Flash Point: 114.8 °F; 46 °C
• Density: 0.861 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.403(lit.)
• Vapor Density: 5 (vs air)
• Organoleptic: ethereal; fruity

Safety Information

• RTECS: ET5020000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3272
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10; 10-50/53
• Safety Statements: 16-27-36/37/39; 16-27-36/37/39-60-61
• GHS Pictograms: GHS02; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3
• 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; natural; NI
• Linear Formula: CH3CH2CH2CO2CH2CH(CH3)2

DETAILS

MP Biomedicals - 05212509

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W218707

Packaging
1 kg in glass bottle
9 kg in steel drum
1 sample in glass bottle
20 kg in comp drum

Sigma Aldrich - W218715

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum