1,2-dibutyl (2H4)benzene-1,2-dicarboxylate

• ChemBase ID: 139960
• Molecular Formular: C16H22O4
• Molecular Mass: 278.34348
• Monoisotopic Mass: 278.15180918
• SMILES: c1ccc(c(c1)C(=O)OCCCC)C(=O)OCCCC
• Canonical SMILES: CCCCOC(=O)c1ccccc1C(=O)OCCCC
• InChI: InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
• InChIKey: DOIRQSBPFJWKBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dibutyl (^2H₄)benzene-1,2-dicarboxylate
• IUPAC Traditional name: 1,2-dibutyl (^2H₄)phthalate
• Synonyms: Di-n-butyl phthalate-d4; Dibutyl phthalate-3,4,5,6-d4; 邻苯二甲酸二正丁酯-d4; 邻苯二甲酸二丁酯-3,4,5,6-d4

Database IDs

• CAS Number: 93952-11-5
• MDL Number: MFCD00144148
• PubChem SID: 24872422; 162234206
• PubChem CID: 16213410

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.627998
• LogD (pH = 7.4): 4.627998
• Log P: 4.627998
• Molar Refractivity: 77.8558 cm^3
• Polarizability: 30.24441 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -35 °C(lit.)
• Boiling Point: 340 °C(lit.)
• Density: 1.058 g/mL at 25 °C
• Refractive Index: n20/D 1.492(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 61-50-62
• Safety Statements: 53-45-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H360Df-H400
• GHS Precautionary statements: P201-P273-P308 + P313
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: analytical standard, for environmental analysis
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 282.31 by atom % calculation
• Linear Formula: C6D4-1,2-[CO2(CH2)3CH3]2

DETAILS

Sigma Aldrich - 488763

Packaging
250 mg in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.