2-ethyl-4,5-dimethyl-2,5-dihydro-1,3-thiazole

• ChemBase ID: 135611
• Molecular Formular: C7H13NS
• Molecular Mass: 143.24982
• Monoisotopic Mass: 143.07687042
• SMILES: CCC1N=C(C(S1)C)C
• Canonical SMILES: CCC1N=C(C(S1)C)C
• InChI: InChI=1S/C7H13NS/c1-4-7-8-5(2)6(3)9-7/h6-7H,4H2,1-3H3
• InChIKey: CSACPVARWHDAET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4,5-dimethyl-2,5-dihydro-1,3-thiazole
• IUPAC Traditional name: 2-ethyl-4,5-dimethyl-2,5-dihydro-1,3-thiazole
• Synonyms: 2-Ethyl-2,5-dihydro-4,5-dimethylthiazole; 2-Ethyl-4,5-dimethyl-3-thiazoline; 2-Ethyl-4,5-dimethylthiazoline; 4,5-Dimethyl-2-ethyl-3-thiazoline, mixture of isomers; 4,5-Dimethyl-2-ethyl-3-thiazoline; 2-Ethyl-4,5-dimethyl-3-thiazoline, cis + trans; 2-乙基-4,5-二甲基-3-噻唑啉; 4,5-二甲基-2-乙基-3-噻唑啉; 2-乙基-4,5-二甲基--3-噻唑啉, 顺式 + 反式

Database IDs

• CAS Number: 76788-46-0
• EC Number: 278-551-3
• MDL Number: MFCD01680821; MFCD01680822
• PubChem SID: 162229885
• PubChem CID: 5362584
• FEMA ID: 3620
• Flavis Number: 15.03

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7535505
• LogD (pH = 7.4): 1.9389404
• Log P: 1.9418994
• Molar Refractivity: 42.5153 cm^3
• Polarizability: 16.69746 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 65°C/3mm
• Flash Point: 149 °F; 65 °C; 65°C(149°F)
• Density: 0.971 g/mL at 25 °C; 0.981
• Refractive Index: 1.4955; n20/D 1.496
• Organoleptic: chocolate; musty; peach; sulfurous; nutty; coffee; meaty; vegetable

Safety Information

• RTECS: XJ6642500
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H227; H319
• GHS Precautionary statements: P210-P280-P264-P301+P312-P403+P235-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 99%
• Grade: Kosher
• Description: Artificial
• Empirical Formula (Hill Notation): C7H13NS