4-methyl-2-(2-methylpropyl)-1,3-dioxolane

• ChemBase ID: 138301
• Molecular Formular: C8H16O2
• Molecular Mass: 144.21144
• Monoisotopic Mass: 144.11502975
• SMILES: CC1COC(O1)CC(C)C
• Canonical SMILES: CC(CC1OCC(O1)C)C
• InChI: InChI=1S/C8H16O2/c1-6(2)4-8-9-5-7(3)10-8/h6-8H,4-5H2,1-3H3
• InChIKey: PDVLTWPJDBXATJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(2-methylpropyl)-1,3-dioxolane
• IUPAC Traditional name: 4-methyl-2-(2-methylpropyl)-1,3-dioxolane
• Synonyms: 2-Isobutyl-4-methyl-1,3-dioxolane; 2-异丁基-4-甲基-1，3-二氧环戊烷

Database IDs

• CAS Number: 18433-93-7
• EC Number: 242-309-5
• MDL Number: MFCD00238528
• PubChem SID: 24902058; 162232557
• PubChem CID: 86733
• FEMA ID: 4286
• Flavis Number: 6.135

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0307188
• LogD (pH = 7.4): 2.0307188
• Log P: 2.0307188
• Molar Refractivity: 39.776 cm^3
• Polarizability: 16.120897 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 150-153 °C(lit.)
• Flash Point: 105.8 °F; 41 °C
• Density: 0.895 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.414(lit.)
• Organoleptic: apple; creamy; musty; pineapple; woody

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• 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

Product Information

• Purity: ≥97%
• Empirical Formula (Hill Notation): C8H16O2

DETAILS

Sigma Aldrich - W428600

Packaging
1 kg in glass bottle
1 sample in glass bottle
Application
Possible applications: Italian cheeses, dairy applications, apple, pineapple and cocoa nuances.1
Biochem/physiol Actions
Odor at 10.0%: Sweet, ethereal, musty and slightly fermented, dairy-like with fruity apple and banana nuances.Taste at 20ppm: Creamy, cocoa, woody, juicy fruit with apply, pineapple and dairy cheesy nuances.1