2-[3-(1,3-dioxolan-2-yl)propyl]-1,3-dioxolane

• ChemBase ID: 151440
• Molecular Formular: C9H16O4
• Molecular Mass: 188.22094
• Monoisotopic Mass: 188.10485899
• SMILES: C1COC(O1)CCCC1OCCO1
• Canonical SMILES: C(CC1OCCO1)CC1OCCO1
• InChI: InChI=1S/C9H16O4/c1(2-8-10-4-5-11-8)3-9-12-6-7-13-9/h8-9H,1-7H2
• InChIKey: WBXFMDZISMIHHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1,3-dioxolan-2-yl)propyl]-1,3-dioxolane
• IUPAC Traditional name: 2-[3-(1,3-dioxolan-2-yl)propyl]-1,3-dioxolane
• Synonyms: Glutaric dialdehyde bis(ethylene acetal); 2,2′-Trimethylenebis-1,3-dioxolane; 戊二醛双(乙烯乙缩醛); 2,2'-三亚甲基二-1,3-二噁戊环

Database IDs

• CAS Number: 6543-04-0
• MDL Number: MFCD00074840
• PubChem SID: 162245593; 24856449
• PubChem CID: 160856

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8568173
• LogD (pH = 7.4): 0.8568173
• Log P: 0.8568173
• Molar Refractivity: 46.012 cm^3
• Polarizability: 18.688192 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.108 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.455(lit.)

Safety Information

• RTECS: JI4277500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C9H16O4

DETAILS

Sigma Aldrich - 272019

Packaging
5 g in glass bottle