(2R)-4-methoxy-2-methyl-4-oxobutanoic acid

• ChemBase ID: 144751
• Molecular Formular: C6H10O4
• Molecular Mass: 146.1412
• Monoisotopic Mass: 146.0579088
• SMILES: C[C@H](CC(=O)OC)C(=O)O
• Canonical SMILES: C[C@@H](C(=O)O)CC(=O)OC
• InChI: InChI=1S/C6H10O4/c1-4(6(8)9)3-5(7)10-2/h4H,3H2,1-2H3,(H,8,9)/t4-/m1/s1
• InChIKey: UVQYBUYGFBXQGO-SCSAIBSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-methoxy-2-methyl-4-oxobutanoic acid
• IUPAC Traditional name: (2R)-4-methoxy-2-methyl-4-oxobutanoic acid
• Synonyms: (R)-(+)-2-Methylsuccinic acid 4-methyl ester; (R)-(+)-2-甲基琥珀酸 4-甲酯

Database IDs

• CAS Number: 81025-83-4
• MDL Number: MFCD00211259
• PubChem SID: 162238963; 24878918
• PubChem CID: 6398856

CALCULATED PROPERTIES

• Acid pKa: 4.1664896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0600524
• LogD (pH = 7.4): -2.7655778
• Log P: 0.29039738
• Molar Refractivity: 32.8806 cm^3
• Polarizability: 13.200509 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 241-242 °C/760 mmHg(lit.)
• Flash Point: 100.4 °F; 38 °C
• Density: 1.150 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4320(lit.)
• Optical Rotation: [α]20/D +11°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: 95%
• Linear Formula: CH3OCOCH2CH(CH3)CO2H

DETAILS

Sigma Aldrich - 546720

Packaging
1 g in glass bottle