2-(2,2,4,7-tetramethyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-ol

• ChemBase ID: 74101
• Molecular Formular: C15H23NO
• Molecular Mass: 233.34922
• Monoisotopic Mass: 233.17796436
• SMILES: N1(c2c(ccc(c2)C)C(C)CC1(C)C)CCO
• Canonical SMILES: OCCN1c2cc(C)ccc2C(CC1(C)C)C
• InChI: InChI=1S/C15H23NO/c1-11-5-6-13-12(2)10-15(3,4)16(7-8-17)14(13)9-11/h5-6,9,12,17H,7-8,10H2,1-4H3
• InChIKey: DICAWUKDDRKZDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2,4,7-tetramethyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(2,2,4,7-tetramethyl-3,4-dihydroquinolin-1-yl)ethanol
• Synonyms: 2-(2,2,4,7-tetramethyl-1,2,3,4-tetrahydroquinolin-1-yl)ethan-1-ol; 1-(2-Hydroxyethyl)-2,2,4,7-tetramethyl-1,2,3,4-tetrahydroquinoline; 1,2,3,4-Tetrahydro-2,2,4,7-tetramethyl-1-quinolineethanol; 1-(2-Hydroxyethyl)-1,2,3,4-tetrahydro-2,2,4,7-tetramethylquinoline; 1,2,3,4-四氢-2,2,4,7-四甲基-1-喹啉乙醇; 1-(2-羟基乙基)-1,2,3,4-四氢-2,2,4,7-四甲基喹啉

Database IDs

• CAS Number: 53817-44-0
• EC Number: 258-802-3
• MDL Number: MFCD00155229
• PubChem SID: 24880922; 162039020
• PubChem CID: 103845

CALCULATED PROPERTIES

• Acid pKa: 15.578077
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3694425
• LogD (pH = 7.4): 3.373189
• Log P: 3.373237
• Molar Refractivity: 73.3363 cm^3
• Polarizability: 27.790346 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-100 °C(lit.); 97-101°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H23NO

DETAILS

Sigma Aldrich - 578355

Packaging
25, 100 g in glass bottle