2,2,4,7-tetramethyl-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 74261
• Molecular Formular: C13H19N
• Molecular Mass: 189.29666
• Monoisotopic Mass: 189.15174961
• SMILES: N1C(CC(c2c1cc(cc2)C)C)(C)C
• Canonical SMILES: Cc1ccc2c(c1)NC(CC2C)(C)C
• InChI: InChI=1S/C13H19N/c1-9-5-6-11-10(2)8-13(3,4)14-12(11)7-9/h5-7,10,14H,8H2,1-4H3
• InChIKey: NRWNXIXJZMSDAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,4,7-tetramethyl-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 2,2,4,7-tetramethyl-3,4-dihydro-1H-quinoline
• Synonyms: 1,2,3,4-Tetrahydro-2,2,4,7-tetramethylquinoline; 2,2,4,7-Tetramethyltetrahydroquinoline; 1,2,3,4-四氢-2,2,4,7-四甲基喹啉

Database IDs

• CAS Number: 59388-58-8
• EC Number: 261-732-6
• MDL Number: MFCD00799587
• PubChem SID: 24870694; 162039180
• PubChem CID: 101035

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3427725
• LogD (pH = 7.4): 3.4268875
• Log P: 3.4280734
• Molar Refractivity: 62.8092 cm^3
• Polarizability: 23.517307 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123 °C/5 mmHg(lit.); 123°C/5mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.975; 0.975 g/mL at 25 °C(lit.)
• Refractive Index: 1.5475; n20/D 1.549(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H19N

DETAILS

Sigma Aldrich - 471062

Packaging
5, 25 mL in glass bottle