1,7-dioxaspiro[5.5]undecane

• ChemBase ID: 130648
• Molecular Formular: C9H16O2
• Molecular Mass: 156.22214
• Monoisotopic Mass: 156.11502975
• SMILES: C1CCOC2(C1)CCCCO2
• Canonical SMILES: C1CCC2(OC1)CCCCO2
• InChI: InChI=1S/C9H16O2/c1-3-7-10-9(5-1)6-2-4-8-11-9/h1-8H2
• InChIKey: GBBVHDGKDQAEOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,7-dioxaspiro[5.5]undecane
• IUPAC Traditional name: 1,7-dioxaspiro[5.5]undecane
• Synonyms: Olive-fly ketal; 1,7-Dioxaspiro[5.5]undecane; Olean; 1,7-二氧杂螺[5.5]十一烷; 1,7-二旋氧杂[5.5]十一烷

Database IDs

• CAS Number: 180-84-7
• EC Number: 205-870-7
• MDL Number: MFCD00011578
• Beilstein Number: 105997
• PubChem SID: 162224926; 24894085
• PubChem CID: 67437

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8810883
• LogD (pH = 7.4): 1.8810883
• Log P: 1.8810883
• Molar Refractivity: 43.406 cm^3
• Polarizability: 17.235466 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 193 °C/750 mmHg(lit.); 193°C
• Flash Point: 147 °F; 147.2 °F; 63°C(145°F); 64 °C
• Density: 1.02 g/mL at 25 °C(lit.); 1.020
• Refractive Index: 1.4640; n20/D 1.464(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97%; 98%
• Empirical Formula (Hill Notation): C9H16O2

DETAILS

Sigma Aldrich - 301302

Packaging
500 mg in ampule

Sigma Aldrich - D7151

Biochem/physiol Actions
油橄榄实蝇 (Dacus oleae) 的信息素