tert-butyl formate

• ChemBase ID: 2486
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: CC(C)(C)OC=O
• Canonical SMILES: O=COC(C)(C)C
• InChI: InChI=1S/C5H10O2/c1-5(2,3)7-4-6/h4H,1-3H3
• InChIKey: RUPAXCPQAAOIPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl formate
• IUPAC Traditional name: tert-butyl formate; tert-butyloxycarbonyl group
• Synonyms: Formic acid tert-butylester; tert-Butyl formate; Tert-Butyloxycarbonyl Group; Formic acid tert-butylester; Tert-Butyl formate; 甲酸叔丁酯

Database IDs

• CAS Number: 762-75-4
• EC Number: 212-105-0
• MDL Number: MFCD00003290
• Beilstein Number: 1738871
• PubChem SID: 24856398; 24845925; 160965936; 46504604
• PubChem CID: 61207
• Chemspider ID: 55151
• DrugBank ID: DB02768
• Wikipedia Title: Tert-Butyl_formate

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.9278093
• LogD (pH = 7.4): 0.9278093
• Log P: 0.9278093
• Molar Refractivity: 26.7279 cm^3
• Polarizability: 10.71875 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.54
• LOG S: -0.61
• Solubility (Water): 2.50e+01 g/l

PROPERTIES

Physical Property

• Boiling Point: 82-83 °C(lit.); 82–83 °C
• Flash Point: 15.8 °F; -9 °C; -9 °C
• Density: 0.872 g/mL; 0.872 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.379(lit.); n20/D 1.380

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36/37; R11 R36/37 R43
• Safety Statements: 9-16-24-33; S9 S16 S24 S33 S36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H335
• GHS Precautionary statements: 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 3272 3/PG 2

Product Information

• Purity: ≥98.5% (GC); 99%
• Grade: purum
• Linear Formula: HCOOC(CH3)3

DETAILS

DrugBank - DB02768

Drug information: experimental

Sigma Aldrich - 270776

Packaging
5, 25 g in glass bottle

Sigma Aldrich - 06513

Other Notes
Formylation of lactones1