8-methoxy-8-oxooctanoic acid

• ChemBase ID: 149711
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: COC(=O)CCCCCCC(=O)O
• Canonical SMILES: COC(=O)CCCCCCC(=O)O
• InChI: InChI=1S/C9H16O4/c1-13-9(12)7-5-3-2-4-6-8(10)11/h2-7H2,1H3,(H,10,11)
• InChIKey: KOVPXZDUVJGGFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-8-oxooctanoic acid
• IUPAC Traditional name: 8-methoxy-8-oxooctanoic acid
• Synonyms: Monomethyl suberate; Suberic acid monomethyl ester; 8-Methoxy-8-oxooctanoic acid; 单甲基辛二酸酯; 辛二酸单甲酯

Database IDs

• CAS Number: 3946-32-5
• MDL Number: MFCD00004427
• PubChem SID: 24854558; 162243873
• PubChem CID: 554191

CALCULATED PROPERTIES

• Acid pKa: 4.2666097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26982576
• LogD (pH = 7.4): -1.4613627
• Log P: 1.5256858
• Molar Refractivity: 46.7101 cm^3
• Polarizability: 18.653965 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 17-19 °C(lit.)
• Boiling Point: 185-186 °C/18 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.047 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.444(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%
• Linear Formula: HO2C(CH2)6CO2CH3

DETAILS

Sigma Aldrich - 242446

Packaging
1, 5 g in glass bottle