2,2,4-trimethyl-1-[(2-methylpropanoyl)oxy]pentan-3-yl 2-methylpropanoate

• ChemBase ID: 149221
• Molecular Formular: C16H30O4
• Molecular Mass: 286.407
• Monoisotopic Mass: 286.21440944
• SMILES: CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C
• Canonical SMILES: CC(C(=O)OCC(C(C(C)C)OC(=O)C(C)C)(C)C)C
• InChI: InChI=1S/C16H30O4/c1-10(2)13(20-15(18)12(5)6)16(7,8)9-19-14(17)11(3)4/h10-13H,9H2,1-8H3
• InChIKey: OMVSWZDEEGIJJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4-trimethyl-1-[(2-methylpropanoyl)oxy]pentan-3-yl 2-methylpropanoate
• IUPAC Traditional name: 2,2,4-trimethyl-1-[(2-methylpropanoyl)oxy]pentan-3-yl 2-methylpropanoate
• Synonyms: 2,2,4-Trimethylpentane-1,3-diyl bis(2-methylpropanoate); 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate; 2,2,4-三甲基戊二醇二异丁酸酯

Database IDs

• CAS Number: 6846-50-0
• EC Number: 229-934-9
• MDL Number: MFCD00059267
• PubChem SID: 24874477; 162243389
• PubChem CID: 23284

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.496321
• LogD (pH = 7.4): 4.496321
• Log P: 4.496321
• Molar Refractivity: 78.2985 cm^3
• Polarizability: 31.73274 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -70 °C(lit.)
• Boiling Point: 280 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Auto Ignition Point: 795 °F
• Density: 0.941 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.434(lit.)

Safety Information

• RTECS: SA1420000
• German water hazard class: 1
• Explode Limits: 0.48 %, 172 °F; 3.1 %, 230 °F
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥98.5%; 95+%
• Linear Formula: (CH3)2CHCH[O2CCH(CH3)2]C(CH3)2CH2O2CCH(CH3)2

DETAILS

Sigma Aldrich - 525170

Application
Plasticizer.
Packaging
1, 4 L in glass bottle
20 L in steel drum