(5R)-5-{[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2,5-dihydrofuran-2-one

• ChemBase ID: 138498
• Molecular Formular: C14H22O3
• Molecular Mass: 238.32268
• Monoisotopic Mass: 238.15689456
• SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O[C@H]1C=CC(=O)O1)C(C)C
• Canonical SMILES: C[C@@H]1CC[C@H]([C@@H](C1)O[C@H]1C=CC(=O)O1)C(C)C
• InChI: InChI=1S/C14H22O3/c1-9(2)11-5-4-10(3)8-12(11)16-14-7-6-13(15)17-14/h6-7,9-12,14H,4-5,8H2,1-3H3/t10-,11+,12-,14-/m1/s1
• InChIKey: URWJVUPZIGIVFZ-GFQSEFKGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-5-{[(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl]oxy}-2,5-dihydrofuran-2-one
• IUPAC Traditional name: (5R)-5-{[(1R,2S,5R)-2-isopropyl-5-methylcyclohexyl]oxy}-5H-furan-2-one
• Synonyms: (R)-5-[(1R)-Menthyloxy]-2(5H)-furanone; (R)-5-[(1R)-薄荷氧基]-2(5H)-呋喃酮

Database IDs

• CAS Number: 77934-87-3
• MDL Number: MFCD00145222
• PubChem SID: 162232753
• PubChem CID: 10988331

CALCULATED PROPERTIES

• Acid pKa: 7.589399
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.994849
• LogD (pH = 7.4): 3.7818878
• Log P: 3.9983683
• Molar Refractivity: 66.2125 cm^3
• Polarizability: 26.274624 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80 °C(lit.)
• Boiling Point: 120-123 °C/0.01 mmHg(lit.)
• Optical Rotation: [α]20/D -137°, c = 1 in chloroform

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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H22O3