1,5-dimethyl pentanedioate 1,6-dimethyl hexanedioate

• ChemBase ID: 135586
• Molecular Formular: C15H26O8
• Molecular Mass: 334.36214
• Monoisotopic Mass: 334.16276779
• SMILES: COC(=O)CCCCC(=O)OC.COC(=O)CCCC(=O)OC
• Canonical SMILES: COC(=O)CCCC(=O)OC.COC(=O)CCCCC(=O)OC
• InChI: InChI=1S/C8H14O4.C7H12O4/c1-11-7(9)5-3-4-6-8(10)12-2;1-10-6(8)4-3-5-7(9)11-2/h3-6H2,1-2H3;3-5H2,1-2H3
• InChIKey: FSCIDASGDAWVED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl pentanedioate 1,6-dimethyl hexanedioate
• IUPAC Traditional name: dimethyl adipate methyl glutarate
• Synonyms: Dibasic ester mixture; Mixture of dimethyl glutarate and dimethyl adipate; DBE-2SPG; DBE-2; Mixture of dimethyl adipate and dimethyl glutarate; DBE-3; 二元酯混合物; 戊二酸二甲酯和己二酸二甲酯的混合物; 戊二酸二甲酯与己二酸二甲酯的混合物; 己二酸二甲酯和戊二酸二甲酯的混合物

Database IDs

• MDL Number: MFCD00191969
• PubChem SID: 162229860; 24866411; 24866410
• PubChem CID: 16212730

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.78244245
• LogD (pH = 7.4): 0.78244245
• Log P: 0.78244245
• Molar Refractivity: 42.2772 cm^3
• Polarizability: 17.06897 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -13 °C(lit.)
• Boiling Point: 210-225 °C(lit.); 210-235 °C(lit.); 215-225 °C(lit.)
• Flash Point: 102 °C; 104 °C; 215.6 °F; 219.2 °F
• Auto Ignition Point: 698 °F
• Density: 1.068 g/mL at 25 °C(lit.); 1.081 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.425(lit.); n20/D 1.428(lit.)
• Vapor Pressure: 0.2 mmHg ( 20 °C)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• Explode Limits: 8 %
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Description: mixture of dimethyl adipate and dimethyl glutarate
• Linear Formula: CH3O2C(CH2)nCO2CH3 (n=3,4)

DETAILS

Sigma Aldrich - 422037

Packaging
1 L in poly bottle
4 L in glass bottle
Legal Information
DuPont product

Sigma Aldrich - 422029

Legal Information
DuPont product