(3R)-5-methoxy-3-methyl-5-oxopentanoic acid

• ChemBase ID: 138331
• Molecular Formular: C7H12O4
• Molecular Mass: 160.16778
• Monoisotopic Mass: 160.07355886
• SMILES: C[C@H](CC(=O)O)CC(=O)OC
• Canonical SMILES: C[C@H](CC(=O)O)CC(=O)OC
• InChI: InChI=1S/C7H12O4/c1-5(3-6(8)9)4-7(10)11-2/h5H,3-4H2,1-2H3,(H,8,9)/t5-/m1/s1
• InChIKey: BYBMHSADRRMVHY-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-5-methoxy-3-methyl-5-oxopentanoic acid
• IUPAC Traditional name: (3R)-5-methoxy-3-methyl-5-oxopentanoic acid
• Synonyms: (R)-Methyl mono-(3-methylglutarate); (R)-mono-Methyl 3-methylglutarate; Methyl (R)-(+)-3-methylglutarate; (R)-Monomethyl 3-methylglutarate; (R)-1-Methyl hydrogen 3-methylglutarate; (R)-3-甲基戊二酸单甲酯; (R)-单甲基-(3-甲基戊二酸酯); (R)-(+)-3-甲基戊二酸甲酯; (R)-单甲基3-甲基戊二酸酯; 3-甲基戊二酸氢-(R)-1-甲酯

Database IDs

• CAS Number: 63473-60-9
• MDL Number: MFCD00134521
• Beilstein Number: 1723141
• PubChem SID: 24863742; 24885070; 162232587
• PubChem CID: 6999733

CALCULATED PROPERTIES

• Acid pKa: 4.34217
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.70618266
• LogD (pH = 7.4): -2.4528954
• Log P: 0.47899884
• Molar Refractivity: 37.4557 cm^3
• Polarizability: 15.012891 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-104 °C/0.4 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.116 g/mL at 20 °C(lit.); 1.125 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.438; n20/D 1.438(lit.)
• Optical Rotation: [α]20/D +0.45°, neat

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC); 98%
• Optical Purity: enantiomeric ratio: ≥90:10 (R:S) (GC)
• Linear Formula: HO2CCH2CH(CH3)CH2CO2CH3
• Empirical Formula (Hill Notation): C7H12O4

DETAILS

Sigma Aldrich - 67024

Other Notes
Chiral building block1
Packaging
5 mL in glass bottle

Sigma Aldrich - 380466

Packaging
1 g in glass bottle