dibutyl oxalate

• ChemBase ID: 112551
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: CCCCOC(=O)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)C(=O)OCCCC
• InChI: InChI=1S/C10H18O4/c1-3-5-7-13-9(11)10(12)14-8-6-4-2/h3-8H2,1-2H3
• InChIKey: JKRZOJADNVOXPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dibutyl oxalate
• IUPAC Traditional name: dibutyl oxalate
• Synonyms: Dibutyl oxalate; DI-n-BUTYL OXALATE; Dibutyl oxalate; 草酸二丁酯

Database IDs

• CAS Number: 2050-60-4
• EC Number: 218-092-8
• MDL Number: MFCD00009442
• Beilstein Number: 1776065
• PubChem SID: 24853615; 162098218
• PubChem CID: 16306

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1425014
• LogD (pH = 7.4): 3.1425014
• Log P: 3.1425014
• Molar Refractivity: 51.724 cm^3
• Polarizability: 20.722631 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -29 °C(lit.)
• Boiling Point: 239-240 °C(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 0.986 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.423; n20/D 1.423(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41-43
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0% (GC); 95+%; 99%
• Grade: purum
• Linear Formula: CH3(CH2)3OCOCOO(CH2)3CH3

DETAILS

MP Biomedicals - 05224603

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 227137

Packaging
100 mL in glass bottle