2-methylpropyl formate

• ChemBase ID: 110551
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: CC(C)COC=O
• Canonical SMILES: O=COCC(C)C
• InChI: InChI=1S/C5H10O2/c1-5(2)3-7-4-6/h4-5H,3H2,1-2H3
• InChIKey: AVMSWPWPYJVYKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl formate
• IUPAC Traditional name: isobutyl formate
• Synonyms: ISOBUTYL FORMATE; Isobutyl formate; 甲酸异丁酯

Database IDs

• CAS Number: 542-55-2
• EC Number: 208-818-1
• MDL Number: MFCD00003293
• PubChem SID: 24849770; 162095819; 24900910
• PubChem CID: 10957
• Chemspider ID: 10492
• FEMA ID: 2197
• Wikipedia Title: Isobutyl_formate
• Council of Europe Number: 502
• Flavis Number: 9.164

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1181529
• LogD (pH = 7.4): 1.1181529
• Log P: 1.1181529
• Molar Refractivity: 26.6665 cm^3
• Polarizability: 10.71875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -96°C
• Boiling Point: 98.4 °C(lit.); 98.4°C
• Flash Point: 10 °C; 50 °F
• Auto Ignition Point: 608 °F
• Density: 0.885 g/mL; 0.885 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.385(lit.)
• Vapor Density: 3.52 (vs air)
• Organoleptic: fruity; ethereal; sweet

Safety Information

• RTECS: LQ8650000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 2393
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37; R:11-36/37; R11 R34
• Safety Statements: 9-16-24-33; S:9-16-24-33; S16 S26 S33 S36/37/39 S45
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• Explode Limits: 8.9 %
• GHS Hazard statements: H225-H314-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2393 3/PG 2
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%; 97%
• Grade: FG; Halal; Kosher; NI
• Linear Formula: HCO2CH2CH(CH3)2

DETAILS

MP Biomedicals - 05215509

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W219703

Biochem/physiol Actions
Taste at 10 ppm
Other Notes
Natural occurrence: Apple, beer, grape brandy, pineapple, rum and vinegar.

Sigma Aldrich - 158658

Packaging
100 g in glass bottle