butyl 2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxylate

• ChemBase ID: 109368
• Molecular Formular: C12H18O4
• Molecular Mass: 226.26892
• Monoisotopic Mass: 226.12050906
• SMILES: CCCCOC(=O)C1=CC(=O)CC(C)(C)O1
• Canonical SMILES: CCCCOC(=O)C1=CC(=O)CC(O1)(C)C
• InChI: InChI=1S/C12H18O4/c1-4-5-6-15-11(14)10-7-9(13)8-12(2,3)16-10/h7H,4-6,8H2,1-3H3
• InChIKey: OKIJSNGRQAOIGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 2,2-dimethyl-4-oxo-3,4-dihydro-2H-pyran-6-carboxylate
• IUPAC Traditional name: indalone
• Synonyms: BUTYLMESITYL OXIDE; Butyl 3,4-dihydro-2,2-dimethyl-4-oxo-2H-pyran-6-carboxylate; Butopyronoxyl; 3,4-二氢-2,2-二甲基-4-氧-2H-吡喃-6-甲酸丁酯; 避虫酮

Database IDs

• CAS Number: 532-34-3
• EC Number: 208-535-3
• MDL Number: MFCD00006574
• PubChem SID: 162096242
• PubChem CID: 10760

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.2215009
• Log P: 2.2215009
• Molar Refractivity: 60.7167 cm^3
• Polarizability: 23.422491 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 18.44227
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2215009

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235 °F
• Density: 1.054 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.477(lit.)

Safety Information

• RTECS: UP7000000
• German water hazard class: 3

Product Information

• Purity: ≥85%
• Empirical Formula (Hill Notation): C12H18O4

DETAILS

MP Biomedicals - 05210795

MP Biomedicals Rare Chemical collection