(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 2,2-dihydroxyacetate

• ChemBase ID: 302565
• Molecular Formular: C12H22O4
• Molecular Mass: 230.30068
• Monoisotopic Mass: 230.15180918
• SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C(O)O)C(C)C
• Canonical SMILES: C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C(O)O)C(C)C
• InChI: InChI=1S/C12H22O4/c1-7(2)9-5-4-8(3)6-10(9)16-12(15)11(13)14/h7-11,13-14H,4-6H2,1-3H3/t8-,9+,10-/m1/s1
• InChIKey: BWZMJRSMHQDFIT-KXUCPTDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl 2,2-dihydroxyacetate
• IUPAC Traditional name: (1R,2S,5R)-2-isopropyl-5-methylcyclohexyl 2,2-dihydroxyacetate
• Synonyms: Glyoxylic acid (1R)-menthyl ester hydrate; (1R)-(-)-Menthyl glyoxylate monohydrate; (1R,2S,5R)-5-Methyl-2-(1-methylethyl)cyclohexyl dihydroxy-acetate; (1R)-(-)-薄荷基乙醛酸水合物

Database IDs

• CAS Number: 111969-64-3
• EC Number: 416-810-6
• MDL Number: MFCD00792503
• Beilstein Number: 5637371

CALCULATED PROPERTIES

• Acid pKa: 9.903579
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9993937
• LogD (pH = 7.4): 1.9980522
• Log P: 1.9994109
• Molar Refractivity: 59.4974 cm^3
• Polarizability: 24.140818 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80°C
• Boiling Point: 95-96°C/0.3mm
• Density: 1.182
• Optical Rotation: -75 (c=1 in methanol)

Safety Information

• Storage Warning: Air Sensitive
• European Hazard Symbols: Nature polluting (N); X
• UN Number: UN3077
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 41-48/22-51/53
• Safety Statements: 2-22-26-36/39-61
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS08; GHS09
• GHS Hazard statements: H318-H373-H411
• GHS Precautionary statements: P260-P280-P273-P305+P351+P338-P310-P501A

Product Information

• Purity: 97%; 98%