methyl 3-[(1R)-1-methyl-2-oxocyclohexyl]propanoate

• ChemBase ID: 146713
• Molecular Formular: C11H18O3
• Molecular Mass: 198.25882
• Monoisotopic Mass: 198.12559444
• SMILES: C[C@@]1(CCCCC1=O)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@@]1(C)CCCCC1=O
• InChI: InChI=1S/C11H18O3/c1-11(8-6-10(13)14-2)7-4-3-5-9(11)12/h3-8H2,1-2H3/t11-/m1/s1
• InChIKey: XGGLSYONGRFBDO-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(1R)-1-methyl-2-oxocyclohexyl]propanoate
• IUPAC Traditional name: methyl 3-[(1R)-1-methyl-2-oxocyclohexyl]propanoate
• Synonyms: (+)-Methyl (R)-3-(1-methyl-2-oxocyclohexyl)propionate; (+)-(R)-3-(1-甲基-2-氧环己基)丙酸甲酯

Database IDs

• CAS Number: 94089-47-1
• MDL Number: MFCD00012177
• Beilstein Number: 3543574
• PubChem SID: 24858284; 162240905; 24885728
• PubChem CID: 853438

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3019845
• LogD (pH = 7.4): 2.3019845
• Log P: 2.3019845
• Molar Refractivity: 52.9594 cm^3
• Polarizability: 21.113459 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70 °C/0.01 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.056 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.468; n20/D 1.469(lit.)
• Optical Rotation: [α]20/D +37.5±1°, c = 3% in ethanol; [α]20/D +37°, c = 3 in ethanol

Safety Information

• German water hazard class: 3
• 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% (sum of enantiomers, GC); 99%
• Grade: purum
• Empirical Formula (Hill Notation): C11H18O3

DETAILS

Sigma Aldrich - 302945

Packaging
250 mg in glass bottle

Sigma Aldrich - 68262

Other Notes
Chiral building block useful for EPC syntheses1,2,3,4