1,5-dimethyl 2,4-dimethylpentanedioate

• ChemBase ID: 138547
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: CC(CC(C)C(=O)OC)C(=O)OC
• Canonical SMILES: COC(=O)C(CC(C(=O)OC)C)C
• InChI: InChI=1S/C9H16O4/c1-6(8(10)12-3)5-7(2)9(11)13-4/h6-7H,5H2,1-4H3
• InChIKey: LQLYZPTVIYLWPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl 2,4-dimethylpentanedioate
• IUPAC Traditional name: 1,5-dimethyl 2,4-dimethylpentanedioate
• Synonyms: Dimethyl 2,4-dimethylglutarate; 2,4-二甲基戊二酸二甲酯

Database IDs

• CAS Number: 2121-68-8
• MDL Number: MFCD00025875
• PubChem SID: 162232801; 24893481
• PubChem CID: 137437

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4238464
• LogD (pH = 7.4): 1.4238464
• Log P: 1.4238464
• Molar Refractivity: 46.8252 cm^3
• Polarizability: 18.894217 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 201 °F; 94 °C
• Density: 1.037 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.425(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 98%
• Linear Formula: CH3O2CCH(CH3)CH2CH(CH3)CO2CH3

DETAILS

Sigma Aldrich - D155500

Packaging
5 g in glass bottle