1,5-dimethyl 2,2-dimethylpentanedioate

• ChemBase ID: 44172
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: C(=O)(C(CCC(=O)OC)(C)C)OC
• Canonical SMILES: COC(=O)CCC(C(=O)OC)(C)C
• InChI: InChI=1S/C9H16O4/c1-9(2,8(11)13-4)6-5-7(10)12-3/h5-6H2,1-4H3
• InChIKey: FNUCRTXRRVUFJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl 2,2-dimethylpentanedioate
• IUPAC Traditional name: 1,5-dimethyl 2,2-dimethylpentanedioate
• Synonyms: Dimethyl 2,2-dimethylpentanedioate

Database IDs

• CAS Number: 13051-32-6
• MDL Number: MFCD11553050
• PubChem SID: 162048935
• PubChem CID: 83083

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4368744
• LogD (pH = 7.4): 1.4368744
• Log P: 1.4368744
• Molar Refractivity: 46.7517 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

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%