9-methoxy-9-oxononanoic acid

• ChemBase ID: 150685
• Molecular Formular: C10H18O4
• Molecular Mass: 202.24752
• Monoisotopic Mass: 202.12050906
• SMILES: COC(=O)CCCCCCCC(=O)O
• Canonical SMILES: COC(=O)CCCCCCCC(=O)O
• InChI: InChI=1S/C10H18O4/c1-14-10(13)8-6-4-2-3-5-7-9(11)12/h2-8H2,1H3,(H,11,12)
• InChIKey: VVWPSAPZUZXYCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-methoxy-9-oxononanoic acid
• IUPAC Traditional name: 9-methoxy-9-oxononanoic acid
• Synonyms: Azelaic acid monomethyl ester; mono-Methyl nonanedioate; Monomethyl azelate; mono-Methyl azelate; Methyl hydrogen azelate; 8-Carbomethoxyoctanoic Acid; 9-Methoxy-9-oxononanoic Acid; Methyl Hydrogen Azelate; Monomethyl Azelaate; NSC 60226; 8-Methoxycarbonyloctanoic Acid; 壬二酸单甲酯; 壬二酸氢甲酯

Database IDs

• CAS Number: 2104-19-0
• EC Number: 218-275-2
• MDL Number: MFCD00004431
• Beilstein Number: 1775786
• PubChem SID: 162244846; 24891478
• PubChem CID: 75009

CALCULATED PROPERTIES

• Acid pKa: 4.4488406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8835532
• LogD (pH = 7.4): -0.8796253
• Log P: 1.9702544
• Molar Refractivity: 51.3111 cm^3
• Polarizability: 20.480284 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone,Tetrahydrofuran
• Apperance: Low Melting Solid
• Melting Point: 22-24 °C(lit.); 22-24°C; 25°C
• Boiling Point: 146-147°C/1mm; 159-160 °C/3 mmHg(lit.)
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.045 g/mL at 20 °C(lit.)
• Refractive Index: 1.4470; n20/D 1.446; n20/D 1.446(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ~90% (GC); 85%; 96%
• Grade: technical; technical grade
• Linear Formula: HOOC(CH2)7COOCH3

DETAILS

Sigma Aldrich - A96207

Packaging
25 g in poly bottle