decanoyl decanoate

• ChemBase ID: 146038
• Molecular Formular: C20H38O3
• Molecular Mass: 326.51392
• Monoisotopic Mass: 326.28209508
• SMILES: CCCCCCCCCC(=O)OC(=O)CCCCCCCCC
• Canonical SMILES: CCCCCCCCCC(=O)OC(=O)CCCCCCCCC
• InChI: InChI=1S/C20H38O3/c1-3-5-7-9-11-13-15-17-19(21)23-20(22)18-16-14-12-10-8-6-4-2/h3-18H2,1-2H3
• InChIKey: HTWWKYKIBSHDPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decanoyl decanoate
• IUPAC Traditional name: decanoic anhydride
• Synonyms: Capric anhydride; Decanoic anhydride; 癸酸酐; 正癸酸酐

Database IDs

• CAS Number: 2082-76-0
• EC Number: 218-213-4
• MDL Number: MFCD00010460
• PubChem SID: 24857171; 162240237
• PubChem CID: 74960

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 7.3125134
• LogD (pH = 7.4): 7.3125134
• Log P: 7.3125134
• Molar Refractivity: 95.7498 cm^3
• Polarizability: 38.404552 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 24-25 °C(lit.)
• Boiling Point: 125-140 °C/0.05 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.886 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.44(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 96%
• Linear Formula: [CH3(CH2)8CO]2O

DETAILS

Sigma Aldrich - 284688

Packaging
1, 10 g in glass bottle