10-methoxy-10-oxodecanoic acid

• ChemBase ID: 156727
• Molecular Formular: C11H20O4
• Molecular Mass: 216.2741
• Monoisotopic Mass: 216.13615912
• SMILES: COC(=O)CCCCCCCCC(=O)O
• Canonical SMILES: COC(=O)CCCCCCCCC(=O)O
• InChI: InChI=1S/C11H20O4/c1-15-11(14)9-7-5-3-2-4-6-8-10(12)13/h2-9H2,1H3,(H,12,13)
• InChIKey: OSYQOBUUFRGFNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-10-oxodecanoic acid
• IUPAC Traditional name: 10-methoxy-10-oxodecanoic acid
• Synonyms: Monomethyl sebacate; Sebacic acid monomethyl ester; mono-Methyl sebacate; 单甲基癸二酸酯; 癸二酸单甲基酯; 癸二酸单甲酯

Database IDs

• CAS Number: 818-88-2
• EC Number: 212-458-0
• MDL Number: MFCD00004439
• Beilstein Number: 1780519
• PubChem SID: 162250864
• PubChem CID: 69957

CALCULATED PROPERTIES

• Acid pKa: 5.0211167
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8118274
• LogD (pH = 7.4): 0.06379618
• Log P: 2.414823
• Molar Refractivity: 55.9121 cm^3
• Polarizability: 22.309414 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-44 °C; 41-44 °C(lit.)
• Boiling Point: 168-170 °C/3 mmHg(lit.)
• Flash Point: >110 °C; >230 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (GC)
• Grade: purum
• Linear Formula: HOOC(CH2)8COOCH3