4-{2-[(4-tert-butylphenyl)methyl]propyl}-2,6-dimethylmorpholine

• ChemBase ID: 158136
• Molecular Formular: C20H33NO
• Molecular Mass: 303.48212
• Monoisotopic Mass: 303.25621468
• SMILES: CC1CN(CC(O1)C)CC(C)Cc1ccc(cc1)C(C)(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
• InChI: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3
• InChIKey: RYAUSSKQMZRMAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(4-tert-butylphenyl)methyl]propyl}-2,6-dimethylmorpholine
• IUPAC Traditional name: corbel
• Synonyms: Fenpropimorph; 丁苯吗啉

Database IDs

• CAS Number: 67564-91-4
• EC Number: 266-719-9
• MDL Number: MFCD00144306
• Beilstein Number: 8164441
• PubChem SID: 162252272; 24862828
• PubChem CID: 91695

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2970722
• LogD (pH = 7.4): 4.048294
• Log P: 5.172551
• Molar Refractivity: 95.0063 cm^3
• Polarizability: 37.494984 Å^3
• Polar Surface Area: 12.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: QE1940000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 63-22-38-51/53
• Safety Statements: 36/37-46-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H361d-H411
• GHS Precautionary statements: P273-P281
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter, type N95 (US), type P1 (EN143) respirator filter
• RID/ADR: UN 3082 9/PG 3

Pharmacology Properties

• Gene Information: human ... EBP(10682)

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C20H33NO

DETAILS

Sigma Aldrich - 36772

Legal Information
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