propan-2-yl acetate

• ChemBase ID: 106057
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: CC(C)OC(=O)C
• Canonical SMILES: CC(OC(=O)C)C
• InChI: InChI=1S/C5H10O2/c1-4(2)7-5(3)6/h4H,1-3H3
• InChIKey: JMMWKPVZQRWMSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl acetate
• IUPAC Traditional name: isopropyl acetate
• Synonyms: ISOPROPYL ACETATE; Isopropyl acetate; 1-methylethyl ester; 2-acetoxypropane; 2-propyl acetate; 2-propyl ethanoate; methylethyl ethanoate; Acetic acid isopropyl ester; Isopropyl acetate; 乙酸异丙酯

Database IDs

• CAS Number: 108-21-4
• EC Number: 203-561-1
• MDL Number: MFCD00008877
• Beilstein Number: 1740761
• Merck Index: 145205
• PubChem SID: 24901399; 24878222; 162092867; 24889416; 24847126; 24851143; 24869577
• PubChem CID: 7915
• FEMA ID: 2926
• Wikipedia Title: Isopropyl_acetate
• Council of Europe Number: 193
• Flavis Number: 9.003

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6959313
• LogD (pH = 7.4): 0.6959313
• Log P: 0.6959313
• Molar Refractivity: 26.5802 cm^3
• Polarizability: 10.71875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 4.3 g/100 mL (27 °C) in water
• Melting Point: -73 °C(lit.); -73°C; -73.4 °C; -73°C
• Boiling Point: 85-91 °C(lit.); 87-89°C; 88.4 °C at 1013 hPa; 89°C
• Flash Point: 2 °C; 3 °C (closed cup); 39.2 °F; 4 °C; 4°C(39°F)
• Auto Ignition Point: 460 °C; 460 °C; 894 °F
• Density: .872 at 20 °C; 0.87 g/cm^3; 0.870; 0.872 g/mL at 25 °C(lit.)
• Refractive Index: 1.3770; n20/D 1.377; n20/D 1.377(lit.)
• Vapor Pressure: 47 mmHg ( 20 °C); 62.5 hPa at 20 °C
• Vapor Density: 3.5 (vs air); 3.52 (air = 1)
• Organoleptic: banana; fruity; sweet; ethereal

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: AI4930000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1220; UN1220
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 2; II
• Australian Hazchem: 3YE
• Risk Statements: 11-36-66-67; R:11-36-66-67
• Safety Statements: 16-26-29-33; S:16-26-29-33
• EU Classification: F1
• EU Hazard Identification Number: 3B
• Emergency Response Guidebook(ERG) Number: 129
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• NFPA704:
  

  3

  1
• Explode Limits: 1.8 %, 37 °F; 1.8–7.8%; 8 %
• GHS Hazard statements: H225-H319-H336
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P210-P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1220 3/PG 2
• Supplemental Hazard Statements: Repeated exposure may cause skin dryness or cracking.
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥99%; ≥99.0% (GC); ≥99.5% (GC); ≥99.6%; ≥99.8% (GC); 98%; 99%; 99+%
• Grade: analytical standard; Halal; Kosher; NI; puriss. p.a.; purum
• Evaporation Residue: ≤0.002%
• Impurities: ≤0.005% free acetic acid; ≤0.05% water
• Cation Traces: Al: ≤0.5 mg/kg; Ba: ≤0.1 mg/kg; Bi: ≤0.1 mg/kg; Ca: ≤0.5 mg/kg; Cd: ≤0.05 mg/kg; Co: ≤0.02 mg/kg; Cr: ≤0.02 mg/kg; Cu: ≤0.02 mg/kg; Fe: ≤0.1 mg/kg; K: ≤0.5 mg/kg; Li: ≤0.1 mg/kg; Mg: ≤0.1 mg/kg; Mn: ≤0.02 mg/kg; Mo: ≤0.1 mg/kg; Na: ≤0.5 mg/kg; Ni: ≤0.02 mg/kg; Pb: ≤0.1 mg/kg; Sr: ≤0.1 mg/kg; Zn: ≤0.1 mg/kg
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3COOCH(CH3)2

DETAILS

MP Biomedicals - 02198757

Flammable Liquid

Sigma Aldrich - 185477

Packaging
2 L in glass bottle
5, 100 mL in glass bottle

Sigma Aldrich - W292605

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

Sigma Aldrich - 112992

Packaging
1, 2, 4×2, 2.5, 4×2.5 L in glass bottle
18 L in steel drum

Sigma Aldrich - 537462

Other Notes
Pure-Pac® II containers require the Micromatic MacroValve coupler for dispensing solvents, Z560723.
Packaging
1, 2, 2.5, 4, 4×4 L in glass bottle
20 L in steel drum
56 L in Pure-Pac™ 1
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Pure-Pac is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

• Suggested replacement for chlorinated solvents in some applications, e.g. in peptide coupling reactions: J. Org. Chem., 60, 3569 (1995).