1,11-dimethyl undecanedioate

• ChemBase ID: 152448
• Molecular Formular: C13H24O4
• Molecular Mass: 244.32726
• Monoisotopic Mass: 244.16745925
• SMILES: COC(=O)CCCCCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCCCCCC(=O)OC
• InChI: InChI=1S/C13H24O4/c1-16-12(14)10-8-6-4-3-5-7-9-11-13(15)17-2/h3-11H2,1-2H3
• InChIKey: LADJFIHHYMBJHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,11-dimethyl undecanedioate
• IUPAC Traditional name: 1,11-dimethyl undecanedioate
• Synonyms: Dimethyl undecanedioate; 十一烷二酸二甲酯

Database IDs

• CAS Number: 4567-98-0
• EC Number: 224-943-4
• MDL Number: MFCD00025899
• Beilstein Number: 1789014
• PubChem SID: 24889757; 162246593
• PubChem CID: 78321

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0052857
• LogD (pH = 7.4): 3.0052857
• Log P: 3.0052857
• Molar Refractivity: 65.2822 cm^3
• Polarizability: 26.221226 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 17-19 °C
• Boiling Point: 123-124 °C/2 mmHg(lit.)
• Flash Point: 109 °C; 228.2 °F
• Density: 0.983 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.440

Safety Information

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

Product Information

• Purity: ≥90% (GC)
• Grade: technical
• Linear Formula: CH3OCO(CH2)9COOCH3