1,4-dioxaspiro[4.4]non-6-ene

• ChemBase ID: 151517
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: C1CC2(C=C1)OCCO2
• Canonical SMILES: C1C=CC2(C1)OCCO2
• InChI: InChI=1S/C7H10O2/c1-2-4-7(3-1)8-5-6-9-7/h1,3H,2,4-6H2
• InChIKey: ATFWVBMLTLPOHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dioxaspiro[4.4]non-6-ene
• IUPAC Traditional name: 1,4-dioxaspiro[4.4]non-6-ene
• Synonyms: 1,4-Dioxaspiro[4.4]non-6-ene; 2-Cyclopenten-1-one ethylene ketal; 1,4-二氧杂螺[4.4]壬-6-烯; 2-环戊烯-1-酮缩乙醛

Database IDs

• CAS Number: 695-56-7
• EC Number: 211-783-5
• MDL Number: MFCD00005408
• PubChem SID: 162245670; 24848831
• PubChem CID: 69668

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3264532
• LogD (pH = 7.4): 1.3264532
• Log P: 1.3264532
• Molar Refractivity: 34.7482 cm^3
• Polarizability: 13.316595 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 59-62 °C/16 mmHg(lit.)
• Flash Point: 111.2 °F; 44 °C
• Density: 1.067 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.469(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H10O2

DETAILS

Sigma Aldrich - 147850

Packaging
5, 25 g in glass bottle