5-methoxy-5-oxopentanoic acid

• ChemBase ID: 148210
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: COC(=O)CCCC(=O)O
• Canonical SMILES: COC(=O)CCCC(=O)O
• InChI: InChI=1S/C6H10O4/c1-10-6(9)4-2-3-5(7)8/h2-4H2,1H3,(H,7,8)
• InChIKey: IBMRTYCHDPMBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-5-oxopentanoic acid
• IUPAC Traditional name: glutaric acid monomethyl ester
• Synonyms: Monomethyl glutarate; mono-Methyl glutarate; Glutaric acid monomethyl ester; Methyl hydrogen glutarate; 5-methoxy-5-oxopentanoic acid; 戊二酸甲酯; 戊二酸单甲酯; 戊二酸氢甲酯

Database IDs

• CAS Number: 1501-27-5
• EC Number: 216-116-1
• MDL Number: MFCD00004409
• Beilstein Number: 1762381
• PubChem SID: 162242387; 24896939
• PubChem CID: 73917

CALCULATED PROPERTIES

• Acid pKa: 4.218306
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1093961
• LogD (pH = 7.4): -2.8289375
• Log P: 0.19197975
• Molar Refractivity: 32.9071 cm^3
• Polarizability: 13.200509 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150-151 °C/10 mmHg(lit.); 150-152°C/12mm
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.169; 1.169 g/mL at 25 °C(lit.)
• Refractive Index: 1.4380; n20/D 1.438(lit.); n20/D 1.439
• Hydrophobicity(logP): 0.327

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 23-24/25; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥97.0% (T); 95%; 95+%; 98%
• Grade: technical
• Linear Formula: HOOC(CH2)3COOCH3

DETAILS

Sigma Aldrich - M47353

Packaging
5, 25 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. M47353.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.