4-methyl-2-propyl-1,3-dioxolane

• ChemBase ID: 149347
• Molecular Formular: C7H14O2
• Molecular Mass: 130.18486
• Monoisotopic Mass: 130.09937969
• SMILES: CCCC1OCC(O1)C
• Canonical SMILES: CCCC1OCC(O1)C
• InChI: InChI=1S/C7H14O2/c1-3-4-7-8-5-6(2)9-7/h6-7H,3-5H2,1-2H3
• InChIKey: WRTYJFJOOTWPJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-propyl-1,3-dioxolane
• IUPAC Traditional name: 4-methyl-2-propyl-1,3-dioxolane
• Synonyms: 2-Propyl-4-methyl-1,3-dioxolane, mixture of isomers; 2-丙基-4-甲基-1,3-二氧戊环

Database IDs

• CAS Number: 4352-99-2
• EC Number: 224-420-0
• MDL Number: MFCD00020908
• PubChem SID: 162243514; 24902059
• PubChem CID: 98218
• Flavis Number: 6.095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7436997
• LogD (pH = 7.4): 1.7436997
• Log P: 1.7436997
• Molar Refractivity: 35.2274 cm^3
• Polarizability: 14.282731 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 137 °C(lit.)
• Flash Point: 32 °C; 89.6 °F
• Density: 0.906 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.412(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319
• GHS Precautionary statements: P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: ≥98%
• Empirical Formula (Hill Notation): C7H14O2

DETAILS

Sigma Aldrich - W510866

Packaging
1 sample in glass bottle