3-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine

• ChemBase ID: 138454
• Molecular Formular: C11H23NO
• Molecular Mass: 185.30642
• Monoisotopic Mass: 185.17796436
• SMILES: CCN1CCOC1(C)CCC(C)C
• Canonical SMILES: CCN1CCOC1(C)CCC(C)C
• InChI: InChI=1S/C11H23NO/c1-5-12-8-9-13-11(12,4)7-6-10(2)3/h10H,5-9H2,1-4H3
• InChIKey: LIKGLDATLCWEDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine
• IUPAC Traditional name: 3-ethyl-2-methyl-2-(3-methylbutyl)-1,3-oxazolidine
• Synonyms: 3-Ethyl-2-methyl-2-(3-methylbutyl)oxazolidine; 3-乙基-2-甲基-2-(3-甲基丁基)噁唑烷

Database IDs

• CAS Number: 143860-04-2
• EC Number: 421-150-7
• MDL Number: MFCD00239452
• PubChem SID: 162232710
• PubChem CID: 4199499

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1380126
• LogD (pH = 7.4): 2.5576916
• Log P: 2.729203
• Molar Refractivity: 56.7042 cm^3
• Polarizability: 22.48926 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: polyols and organic solvents: soluble
• Boiling Point: 209 °C(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 0.872 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.442(lit.)
• Viscosity: <100 cP, Brookfield(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3267
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 60-34-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS05; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H360F-H410
• GHS Precautionary statements: P201-P273-P280-P305 + P351 + P338-P310-P501
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 2

Product Information

• Purity: 90%
• Impurities: <5% 5-methyl-2-hexanone and 2-(ethylamino)ethanol
• Functionality: 2
• Empirical Formula (Hill Notation): C11H23NO

DETAILS

Sigma Aldrich - 446254

Application
Moisture scavenger.Reactive diluent for urethane prepolymers. Replaces polyol component.
Features and Benefits
Reaction with water yields a volatile ketone and an amino alcohol.