propan-2-yl formate

• ChemBase ID: 107098
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: CC(C)OC=O
• Canonical SMILES: O=COC(C)C
• InChI: InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3
• InChIKey: RMOUBSOVHSONPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl formate
• IUPAC Traditional name: isopropyl formate
• Synonyms: ISOPROPYL FORMATE; Formic acid isopropyl ester; Isopropyl formate; 甲酸异丙酯

Database IDs

• CAS Number: 625-55-8
• EC Number: 210-901-2
• MDL Number: MFCD00014127
• Beilstein Number: 1735844
• PubChem SID: 162088323; 24871257
• PubChem CID: 12257
• FEMA ID: 2944
• Flavis Number: 9.165

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6472326
• LogD (pH = 7.4): 0.6472326
• Log P: 0.6472326
• Molar Refractivity: 22.0897 cm^3
• Polarizability: 8.888966 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -93°C
• Boiling Point: 68 °C(lit.); 68-71°C
• Flash Point: -13 °C; -6°C(21°F); 8.6 °F
• Density: 0.880; 0.884 g/mL at 25 °C(lit.)
• Refractive Index: 1.3685; n20/D 1.368(lit.)

Safety Information

• RTECS: LQ8750000
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1281; UN1281
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37-67; R:11-36/37-67
• Safety Statements: 9-16-24-33; S:9-16-24-33
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H335 + H336; H225-H319-H335-H336-H303
• 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 1281 3/PG 2

Product Information

• Purity: 98%
• Linear Formula: HCO2CH(CH3)2

DETAILS

MP Biomedicals - 05202538

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W294401

Packaging
100 g in glass bottle

Sigma Aldrich - 476455

Packaging
25 mL in glass bottle