1,4-dimethyl butanedioate 1,5-dimethyl pentanedioate

• ChemBase ID: 145656
• Molecular Formular: C13H22O8
• Molecular Mass: 306.30898
• Monoisotopic Mass: 306.13146766
• SMILES: COC(=O)CCCC(=O)OC.COC(=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CCC(=O)OC.COC(=O)CCCC(=O)OC
• InChI: InChI=1S/C7H12O4.C6H10O4/c1-10-6(8)4-3-5-7(9)11-2;1-9-5(7)3-4-6(8)10-2/h3-5H2,1-2H3;3-4H2,1-2H3
• InChIKey: BNMYXGKEMMVHOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl butanedioate 1,5-dimethyl pentanedioate
• IUPAC Traditional name: dimethyl succinate methyl glutarate
• Synonyms: Dibasic ester mixture; mixture of dimethyl glutarate and dimethyl succinate; DBE-9; 二元酯混合物; 戊二酸二甲酯和丁二酸二甲酯的混合物

Database IDs

• MDL Number: MFCD00191970
• PubChem SID: 24866412; 162239860
• PubChem CID: 16212731

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.33787382
• LogD (pH = 7.4): 0.33787382
• Log P: 0.33787382
• Molar Refractivity: 37.6762 cm^3
• Polarizability: 15.247779 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 196-215 °C(lit.)
• Flash Point: 201.2 °F; 94 °C
• Auto Ignition Point: 698 °F
• Density: 1.099 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.422(lit.)
• Vapor Pressure: 0.2 mmHg ( 20 °C)

Safety Information

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

Product Information

• Linear Formula: CH3O2C(CH2)nCO2CH3 (n=2,3)

DETAILS

Sigma Aldrich - 422045

Packaging
1, 4 L in poly bottle