4,5-dimethyl-2-(2-methylpropyl)-2,5-dihydro-1,3-thiazole

• ChemBase ID: 141197
• Molecular Formular: C9H17NS
• Molecular Mass: 171.30298
• Monoisotopic Mass: 171.10817055
• SMILES: CC1C(=NC(S1)CC(C)C)C
• Canonical SMILES: CC(CC1N=C(C(S1)C)C)C
• InChI: InChI=1S/C9H17NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6,8-9H,5H2,1-4H3
• InChIKey: FDOISHJOXPONIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dimethyl-2-(2-methylpropyl)-2,5-dihydro-1,3-thiazole
• IUPAC Traditional name: 4,5-dimethyl-2-(2-methylpropyl)-2,5-dihydro-1,3-thiazole
• Synonyms: 2-(2-Methylpropyl)-4,5-dimethyl-3-thiazoline; 4,5-Dimethyl-2-isobutyl-3-thiazoline; 2-Isobutyl-4,5-dimethyl-3-thiazoline; 4,5-Dimethyl-2-isobutyl-3-thiazoline; 2-Isobutyl-4,5-dimethyl-2,5-dihydrothiazole; 2-异丁基-4,5-二甲基-3-噻唑啉; 4,5-二甲基-2-异丁基-3-噻唑啉

Database IDs

• CAS Number: 65894-83-9
• EC Number: 265-969-6
• MDL Number: MFCD01680822
• PubChem SID: 24879750; 162235432; 24901814
• PubChem CID: 4120025
• FEMA ID: 3621
• Flavis Number: 15.032

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4639943
• LogD (pH = 7.4): 2.6701102
• Log P: 2.6734872
• Molar Refractivity: 51.6649 cm^3
• Polarizability: 20.387333 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 208 °C/760 mmHg(lit.); 208°C
• Flash Point: 188.6 °F; 87 °C; 87°C(189°F)
• Density: 1.487; 1.487 g/mL at 25 °C(lit.)
• Refractive Index: 1.4870; n20/D 1.4870(lit.)

Safety Information

• RTECS: XJ6642800
• German water hazard class: 2
• TSCA Listed: 是
• GHS Hazard statements: H227-H303
• GHS Precautionary statements: P210-P280-P312-P370+P378A-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥96.5%; 97%; 97% (mixture of isomers)
• Empirical Formula (Hill Notation): C9H17NS

DETAILS

Sigma Aldrich - W362107

Packaging
25 g in poly bottle

Sigma Aldrich - 558516

Packaging
25 g in glass bottle