(3R)-3-(acetyloxy)-5-ethoxy-5-oxopentanoic acid

• ChemBase ID: 158005
• Molecular Formular: C9H14O6
• Molecular Mass: 218.20386
• Monoisotopic Mass: 218.07903817
• SMILES: CCOC(=O)C[C@@H](CC(=O)O)OC(=O)C
• Canonical SMILES: CCOC(=O)C[C@H](OC(=O)C)CC(=O)O
• InChI: InChI=1S/C9H14O6/c1-3-14-9(13)5-7(4-8(11)12)15-6(2)10/h7H,3-5H2,1-2H3,(H,11,12)/t7-/m1/s1
• InChIKey: XTDRHYRKEIVYIN-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(acetyloxy)-5-ethoxy-5-oxopentanoic acid
• IUPAC Traditional name: (3R)-3-(acetyloxy)-5-ethoxy-5-oxopentanoic acid
• Synonyms: (R)-Monoethyl 3-acetoxyglutarate; (R)-mono-Ethyl 3-acetoxyglutarate; (R)-3-乙酰氧基戊二酸-单乙酯; (R)-3-乙酰氧基戊二酸单乙酯

Database IDs

• CAS Number: 113036-11-6
• MDL Number: MFCD00171358
• Beilstein Number: 5518295
• PubChem SID: 162252141; 24845091
• PubChem CID: 11287402

CALCULATED PROPERTIES

• Molar Refractivity: 48.1687 cm^3
• Polarizability: 19.56854 Å^3
• Polar Surface Area: 89.9 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 4.0332665
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5625606
• LogD (pH = 7.4): -3.2246695
• Log P: -0.08499049

PROPERTIES

Physical Property

• Density: 1.190 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.445
• Optical Rotation: [α]20/D +7.2±0.5°, c = 1% in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (T)
• Optical Purity: enantiomeric ratio: ≥98:2 (NMR)
• Empirical Formula (Hill Notation): C9H14O6

DETAILS

Sigma Aldrich - 00852

Other Notes
Chiral building block1,2,3,4