1,5-dimethyl 3-methylpentanedioate

• ChemBase ID: 146366
• Molecular Formular: C8H14O4
• Molecular Mass: 174.19436
• Monoisotopic Mass: 174.08920893
• SMILES: CC(CC(=O)OC)CC(=O)OC
• Canonical SMILES: COC(=O)CC(CC(=O)OC)C
• InChI: InChI=1S/C8H14O4/c1-6(4-7(9)11-2)5-8(10)12-3/h6H,4-5H2,1-3H3
• InChIKey: YIJLMTNDXYVGPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl 3-methylpentanedioate
• IUPAC Traditional name: 1,5-dimethyl 3-methylpentanedioate
• Synonyms: Dimethyl 3-methylglutarate; 3-甲基戊二酸二甲酯

Database IDs

• CAS Number: 19013-37-7
• MDL Number: MFCD00075608
• PubChem SID: 162240564; 24863375
• PubChem CID: 519624

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6248929
• LogD (pH = 7.4): 0.6248929
• Log P: 0.6248929
• Molar Refractivity: 42.2248 cm^3
• Polarizability: 17.06897 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110 °C/19 mmHg(lit.)
• Flash Point: 206.6 °F; 97 °C
• Density: 1.052 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.425(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: CH3CH(CH2CO2CH3)2

DETAILS

Sigma Aldrich - 375233

Packaging
25 g in glass bottle
Application
Building block for chemoenzymatic asymmetric synthesis.1,2