(5R)-2-hydroxy-5-(prop-1-en-2-yl)cyclohex-2-en-1-one

• ChemBase ID: 295307
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: CC(=C)[C@@H]1CC=C(C(=O)C1)O
• Canonical SMILES: CC(=C)[C@H]1CC(=O)C(=CC1)O
• InChI: InChI=1S/C9H12O2/c1-6(2)7-3-4-8(10)9(11)5-7/h4,7,10H,1,3,5H2,2H3/t7-/m1/s1
• InChIKey: DMWOVAVMZWSNFY-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5R)-2-hydroxy-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
• IUPAC Traditional name: (5R)-2-hydroxy-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
• Synonyms: (R)-(-)-5-Isopropenyl-2-methyl-2-cyclohexenone; (R)-(-)-p-Mentha-6,8-dien-2-one; (R)-(-)-Carvone; (R)-(-)-香芹酮

Database IDs

• CAS Number: 6485-40-1
• EC Number: 229-352-5
• MDL Number: MFCD00001578
• Beilstein Number: 2206714
• PubChem SID: 180680838
• PubChem CID: 37029820

CALCULATED PROPERTIES

• Log P: 1.6383212
• Molar Refractivity: 44.7838 cm^3
• Polarizability: 16.785488 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 9.6948
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6382934
• LogD (pH = 7.4): 1.6361245

PROPERTIES

Physical Property

• Boiling Point: 228-230°C
• Flash Point: 93°C(199°F)
• Density: 0.959
• Refractive Index: 1.4990
• Optical Rotation: -61 (neat)

Safety Information

• RTECS: OS8650000
• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H227
• GHS Precautionary statements: P280F

Product Information

• Purity: 98%