6-methoxy-6-oxohexanoic acid

• ChemBase ID: 69742
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: C(=O)(CCCCC(=O)OC)O
• Canonical SMILES: COC(=O)CCCCC(=O)O
• InChI: InChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)
• InChIKey: UOBSVARXACCLLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-6-oxohexanoic acid
• IUPAC Traditional name: 6-methoxy-6-oxohexanoic acid
• Synonyms: Monomethyl adipate; Adipic acid monomethyl ester; mono-Methyl adipate; Hexanedioic acid monomethyl ester; Methyl hydrogen adipate; Monomethyl adipate; mono-Methyl adipate; Adipic acid monomethyl ester; 6-Methoxy-6-oxohexanoic acid; 己二酸氢甲酯; 己二酸单甲酯; 己二酸单甲酯; 己二酸氢甲酯

Database IDs

• CAS Number: 627-91-8
• EC Number: 211-019-0
• MDL Number: MFCD00004418
• Beilstein Number: 1766411
• PubChem SID: 24845240; 162035467; 24890682
• PubChem CID: 12328

CALCULATED PROPERTIES

• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.3460717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5450022
• LogD (pH = 7.4): -2.2924287
• Log P: 0.6365484
• Molar Refractivity: 37.5081 cm^3
• Polarizability: 15.012891 Å^3

PROPERTIES

Physical Property

• Melting Point: 7-9 °C(lit.); 7-9°C
• Boiling Point: 134-135°C/2mm; 162 °C/10 mmHg(lit.)
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.08 g/mL at 25 °C(lit.); 1.081 g/mL at 25 °C(lit.); 1.122
• Refractive Index: 1.4420; n20/D 1.441; n20/D 1.441(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 是
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (T); 95+%; 98%; 99%
• Grade: purum
• Linear Formula: HO2C(CH2)4CO2CH3

DETAILS

Sigma Aldrich - A26403

Packaging
25, 100, 500 g in poly bottle
5 g in glass bottle

REFERENCES

• The formation of ketones from carboxylic acids is illustrated by the conversion of methyl hydrogen adipate to the mono-acid chloride using 1-chloro-N,N,2-trimethylpropenylamine, followed by Cu(I)-promoted reaction with butylmagnesium bromide: Chem. Lett., 1791 (1983); Org. Synth. Coll., 8, 441 (1993):